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106362-34-9 molecular structure
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(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide; acetic acid

ChemBase ID: 132383
Molecular Formular: C37H60N10O17
Molecular Mass: 916.9291
Monoisotopic Mass: 916.41379051
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)O.CC(=O)O
Canonical SMILES:
CC(=O)O.OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](N)C
InChI:
InChI=1S/C35H56N10O15.C2H4O2/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53;1-2(3)4/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59);1H3,(H,3,4)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+;/m1./s1
InChIKey:
RNRQNIXDWUFGFX-ZPGAAPGCSA-N

Cite this record

CBID:132383 http://www.chembase.cn/molecule-132383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide; acetic acid
IUPAC Traditional name
(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide; acetic acid
Synonyms
[D-Ala1]-Peptide T amide
D-Ala-Ser-Thr-Thr-Thr-Asn-Tyr-Thr amide acetate salt
CAS Number
106362-34-9
MDL Number
MFCD00133214
PubChem SID
162226660
PubChem CID
71308554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A2422 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.508134  H Acceptors 16 
H Donor 16  LogD (pH = 5.5) -11.259947 
LogD (pH = 7.4) -9.574012  Log P -8.974842 
Molar Refractivity 203.2525 cm3 Polarizability 80.392105 Å3
Polar Surface Area 437.28 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A2422 external link
Biochem/physiol Actions
HIV inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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