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

C42H61N7O10 — CID 163168890

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

(2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 163168890) has the molecular formula C42H61N7O10 and a molecular weight of 823.99 g/mol. Its IUPAC name is (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• PubChem CID: 163168890
• Molecular Formula: C42H61N7O10
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.45
• IUPAC Name: (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
• InChI: InChI=1S/C42H61N7O10/c1-6-26(4)35(41(57)58)48-42(59)46-30-14-10-11-23-43-36(52)32(24-50)45-38(54)33(22-18-28-15-19-29(51)20-16-28)49(5)40(56)31(21-17-27-12-8-7-9-13-27)44-39(55)34(25(2)3)47-37(30)53/h7-9,12-13,15-16,19-20,25-26,30-35,50-51H,6,10-11,14,17-18,21-24H2,1-5H3,(H,43,52)(H,44,55)(H,45,54)(H,47,53)(H,57,58)(H2,46,48,59)/t26-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: UOBGMYUXNSKBFF-JBKDQPKQSA-N
• XLogP: 1.35
• TPSA: 255.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

The IUPAC name of (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 163168890) is (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

What is the SMILES notation for (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

The canonical SMILES for (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O.

What is the InChIKey of (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

The InChIKey is UOBGMYUXNSKBFF-JBKDQPKQSA-N. The full InChI is InChI=1S/C42H61N7O10/c1-6-26(4)35(41(57)58)48-42(59)46-30-14-10-11-23-43-36(52)32(24-50)45-38(54)33(22-18-28-15-19-29(51)20-16-28)49(5)40(56)31(21-17-27-12-8-7-9-13-27)44-39(55)34(25(2)3)47-37(30)53/h7-9,12-13,15-16,19-20,25-26,30-35,50-51H,6,10-11,14,17-18,21-24H2,1-5H3,(H,43,52)(H,44,55)(H,45,54)(H,47,53)(H,57,58)(H2,46,48,59)/t26-,30+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

(2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 823.99 g/mol, XLogP of 1.35, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 163168890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).