1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid

C42H64N6O10 — CID 502997

About 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 502997) has the molecular formula C42H64N6O10 and a molecular weight of 813.01 g/mol. Its IUPAC name is 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
• PubChem CID: 502997
• Molecular Formula: C42H64N6O10
• Molecular Weight: 813.01 g/mol
• Exact Mass: 812.47
• IUPAC Name: 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccccc1)C(C)(C)C)C1(C(=O)O)CCC1)C(=O)O
• InChI: InChI=1S/C42H64N6O10/c1-25(2)23-29(39(55)56)44-38(54)34(42(40(57)58)19-14-20-42)46-35(51)28(24-31(50)48-21-12-13-22-48)43-37(53)33(41(5,6)7)45-36(52)32(26(3)4)47(8)30(49)18-17-27-15-10-9-11-16-27/h9-11,15-16,25-26,28-29,32-34H,12-14,17-24H2,1-8H3,(H,43,53)(H,44,54)(H,45,52)(H,46,51)(H,55,56)(H,57,58)/t28-,29-,32-,33+,34+/m0/s1
• InChIKey: GOPUKMAJCQTZCP-TYMFJJTRSA-N
• XLogP: 2.49
• TPSA: 231.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.01
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 502997) is 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccccc1)C(C)(C)C)C1(C(=O)O)CCC1)C(=O)O.

What is the InChIKey of 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

The InChIKey is GOPUKMAJCQTZCP-TYMFJJTRSA-N. The full InChI is InChI=1S/C42H64N6O10/c1-25(2)23-29(39(55)56)44-38(54)34(42(40(57)58)19-14-20-42)46-35(51)28(24-31(50)48-21-12-13-22-48)43-37(53)33(41(5,6)7)45-36(52)32(26(3)4)47(8)30(49)18-17-27-15-10-9-11-16-27/h9-11,15-16,25-26,28-29,32-34H,12-14,17-24H2,1-8H3,(H,43,53)(H,44,54)(H,45,52)(H,46,51)(H,55,56)(H,57,58)/t28-,29-,32-,33+,34+/m0/s1.

What are the key properties of 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 813.01 g/mol, XLogP of 2.49, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 502997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).