(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C51H67N7O10 — CID 56681799

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 56681799) has the molecular formula C51H67N7O10 and a molecular weight of 938.14 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 56681799
• Molecular Formula: C51H67N7O10
• Molecular Weight: 938.14 g/mol
• Exact Mass: 937.49
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C51H67N7O10/c1-9-30(5)43(47(63)55-39(51(67)68)26-35-28-52-37-24-18-17-23-36(35)37)57-48(64)44(31(6)10-2)56-46(62)40(27-41(60)61)58(8)50(66)38(25-29(3)4)54-49(65)45(53-32(7)59)42(33-19-13-11-14-20-33)34-21-15-12-16-22-34/h11-24,28-31,38-40,42-45,52H,9-10,25-27H2,1-8H3,(H,53,59)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,60,61)(H,67,68)/t30-,31-,38-,39-,40-,43-,44-,45-/m0/s1
• InChIKey: UFAYTJZYHSQRAW-KUIIPSLPSA-N
• XLogP: 4.51
• TPSA: 256.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.14
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 56681799) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UFAYTJZYHSQRAW-KUIIPSLPSA-N. The full InChI is InChI=1S/C51H67N7O10/c1-9-30(5)43(47(63)55-39(51(67)68)26-35-28-52-37-24-18-17-23-36(35)37)57-48(64)44(31(6)10-2)56-46(62)40(27-41(60)61)58(8)50(66)38(25-29(3)4)54-49(65)45(53-32(7)59)42(33-19-13-11-14-20-33)34-21-15-12-16-22-34/h11-24,28-31,38-40,42-45,52H,9-10,25-27H2,1-8H3,(H,53,59)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,60,61)(H,67,68)/t30-,31-,38-,39-,40-,43-,44-,45-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 938.14 g/mol, XLogP of 4.51, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 56681799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).