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

C49H67N7O11 — CID 163103905

IUPAC(2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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](CCc2ccc(O)cc2)NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O
InChIInChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-39(53-49(67)54-40(48(65)66)28-33-15-23-36(59)24-16-33)47(64)56(5)42(30(4)7-2)46(63)52-37(25-17-31-11-19-34(57)20-12-31)43(60)51-38(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,60)(H,52,63)(H,55,61)(H,65,66)(H2,53,54,67)/t29-,30-,37+,38+,39+,40-,41-,42-/m0/s1
InChIKeyDWNZUXFPSQNUTK-ISKADWKLSA-N
MW930.11 g/mol
LogP3.41
Rot. Bonds15

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

(2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163103905) has the molecular formula C49H67N7O11 and a molecular weight of 930.11 g/mol. Its IUPAC name is (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID163103905
Molecular FormulaC49H67N7O11
Molecular Weight930.11 g/mol
Exact Mass929.49
IUPAC Name(2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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](CCc2ccc(O)cc2)NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O
InChIInChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-39(53-49(67)54-40(48(65)66)28-33-15-23-36(59)24-16-33)47(64)56(5)42(30(4)7-2)46(63)52-37(25-17-31-11-19-34(57)20-12-31)43(60)51-38(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,60)(H,52,63)(H,55,61)(H,65,66)(H2,53,54,67)/t29-,30-,37+,38+,39+,40-,41-,42-/m0/s1
InChIKeyDWNZUXFPSQNUTK-ISKADWKLSA-N
XLogP3.41
TPSA275.83 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.11
LogP ≤ 53.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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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Related Compounds

(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 50924070
(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 163189597
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 76512076
5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
CID 163180325
2-[[3-benzyl-12-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-methylpentanoic acid
CID 146684830
(2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 177389404
(2S)-2-[[(3S,6S,12S,15R)-3-benzyl-12-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]-5-(diaminomethylideneamino)pentanoic acid
CID 10700759
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 155802337
(2S,3S)-2-[[(3S,6S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 162927691
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 24829364
(2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 163138801
(2S)-2-[[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
CID 163108339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 163103905) is (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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](CCc2ccc(O)cc2)NC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O.
What is the InChIKey of (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is DWNZUXFPSQNUTK-ISKADWKLSA-N. The full InChI is InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-39(53-49(67)54-40(48(65)66)28-33-15-23-36(59)24-16-33)47(64)56(5)42(30(4)7-2)46(63)52-37(25-17-31-11-19-34(57)20-12-31)43(60)51-38(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,60)(H,52,63)(H,55,61)(H,65,66)(H2,53,54,67)/t29-,30-,37+,38+,39+,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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 930.11 g/mol, XLogP of 3.41, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-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 163103905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).