(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

C45H59N7O10 — CID 15342746

IUPAC(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
InChIKeyKCAKUFQSCADGHZ-JNFDXLRCSA-N
MW858.01 g/mol
LogP2.28
Rot. Bonds12

About (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 15342746) has the molecular formula C45H59N7O10 and a molecular weight of 858.01 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID15342746
Molecular FormulaC45H59N7O10
Molecular Weight858.01 g/mol
Exact Mass857.43
IUPAC Name(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
InChIKeyKCAKUFQSCADGHZ-JNFDXLRCSA-N
XLogP2.28
TPSA255.60 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.01
LogP ≤ 52.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 15342746) is (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O.
What is the InChIKey of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KCAKUFQSCADGHZ-JNFDXLRCSA-N. The full InChI is InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1.
What are the key properties of (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 858.01 g/mol, XLogP of 2.28, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 15342746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).