(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

C41H59N7O8 — CID 163108339

About (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

(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 (PubChem CID 163108339) has the molecular formula C41H59N7O8 and a molecular weight of 777.96 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163108339
• Molecular Formula: C41H59N7O8
• Molecular Weight: 777.96 g/mol
• Exact Mass: 777.44
• IUPAC Name: (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
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](C(=O)O)C(C)C)CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CCc2ccccc2)NC1=O
• InChI: InChI=1S/C41H59N7O8/c1-7-26(4)34-38(52)43-31(22-21-28-16-10-8-11-17-28)39(53)48(6)27(5)35(49)44-32(24-29-18-12-9-13-19-29)36(50)42-23-15-14-20-30(37(51)46-34)45-41(56)47-33(25(2)3)40(54)55/h8-13,16-19,25-27,30-34H,7,14-15,20-24H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,46,51)(H,54,55)(H2,45,47,56)/t26-,27-,30-,31-,32-,33+,34+/m1/s1
• InChIKey: DPIGYJZDLCREAR-KELXIIEVSA-N
• XLogP: 2.29
• TPSA: 215.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.96
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](C(=O)O)C(C)C)CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CCc2ccccc2)NC1=O.

What is the InChIKey of (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?

The InChIKey is DPIGYJZDLCREAR-KELXIIEVSA-N. The full InChI is InChI=1S/C41H59N7O8/c1-7-26(4)34-38(52)43-31(22-21-28-16-10-8-11-17-28)39(53)48(6)27(5)35(49)44-32(24-29-18-12-9-13-19-29)36(50)42-23-15-14-20-30(37(51)46-34)45-41(56)47-33(25(2)3)40(54)55/h8-13,16-19,25-27,30-34H,7,14-15,20-24H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,46,51)(H,54,55)(H2,45,47,56)/t26-,27-,30-,31-,32-,33+,34+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 777.96 g/mol, XLogP of 2.29, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163108339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).