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(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]propanoic acid
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ChemBase ID:
210275
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Molecular Formular:
C22H25N5O7
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Molecular Mass:
471.4632
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Monoisotopic Mass:
471.17539817
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SMILES and InChIs
SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C)CCc1c2[nH]c2c1cc(cc2)OC)C
Canonical SMILES:
COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)C
InChI:
InChI=1S/C22H25N5O7/c1-10(18(29)25-15(19(30)31)9-16(23)28)27-20(32)22(2)17-12(6-7-26(22)21(27)33)13-8-11(34-3)4-5-14(13)24-17/h4-5,8,10,15,24H,6-7,9H2,1-3H3,(H2,23,28)(H,25,29)(H,30,31)/t10-,15-,22-/m0/s1
InChIKey:
HMPXPOHRBJAGJQ-FUOTYCJSSA-N
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Cite this record
CBID:210275 http://www.chembase.cn/molecule-210275.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]propanoic acid
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IUPAC Traditional name
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(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4090414
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-2.750145
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LogD (pH = 7.4)
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-4.071832
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Log P
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-0.67121863
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Molar Refractivity
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116.381 cm3
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Polarizability
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46.007828 Å3
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Polar Surface Area
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175.13 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent