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121062-08-6 molecular structure
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(3S,6S,9R,12S,15S,23S)-9-benzyl-6-{3-[(diaminomethylidene)amino]propyl}-15-[(2S)-2-acetamidohexanamido]-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide

ChemBase ID: 128243
Molecular Formular: C50H69N15O9
Molecular Mass: 1024.17796
Monoisotopic Mass: 1023.54026886
SMILES and InChIs

SMILES:
O=C(N[C@H](C(=O)N[C@H]1C(=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)CCCCNC(=O)C1)Cc1c2ccccc2[nH]c1)CCCN=C(N)N)Cc1ccccc1)Cc1c[nH]cn1)CCCC)C
Canonical SMILES:
CCCC[C@@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)Cc1nc[nH]c1)Cc1ccccc1)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C
InChI:
InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
InChIKey:
JDKLPDJLXHXHNV-MFVUMRCOSA-N

Cite this record

CBID:128243 http://www.chembase.cn/molecule-128243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,6S,9R,12S,15S,23S)-9-benzyl-6-{3-[(diaminomethylidene)amino]propyl}-15-[(2S)-2-acetamidohexanamido]-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
IUPAC Traditional name
(3S,6S,9R,12S,15S,23S)-9-benzyl-6-{3-[(diaminomethylidene)amino]propyl}-15-[(2S)-2-acetamidohexanamido]-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
Synonyms
*Ac-Nle-cyclo[Asp-His-D-Phe-Arg-Trp-Lys]-NH2*Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2*Ac-cyclo[Nle4
Asp5
D-Phe7
Lys10]α-MSH4–10-NH2*N-Acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl- D-phenylalanyl-L-arginyl-L-tryptophyl-L-lysinamide (2->7)-lactam*PT-14
Melanotan II
CAS Number
121062-08-6
PubChem SID
162222552
PubChem CID
92432
CHEMBL
430239
Chemspider ID
83450
IUPHAR ligand ID
1323
MeSH Name
melanotan-II
Wikipedia Title
Melanotan_II

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.755109  H Acceptors 13 
H Donor 13  LogD (pH = 5.5) -5.288037 
LogD (pH = 7.4) -4.51287  Log P -2.3828707 
Molar Refractivity 269.8749 cm3 Polarizability 105.57424 Å3
Polar Surface Area 384.76 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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