(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C40H60N6O13 — CID 3011829

About (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3011829) has the molecular formula C40H60N6O13 and a molecular weight of 832.95 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 3011829
• Molecular Formula: C40H60N6O13
• Molecular Weight: 832.95 g/mol
• Exact Mass: 832.42
• IUPAC Name: (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C
• InChI: InChI=1S/C40H60N6O13/c1-8-11-25(21-47)41-36(56)27(18-22(2)3)45-39(59)34(40(5,6)7)46-38(58)28(19-24-13-10-9-12-23(24)4)44-35(55)26(14-16-31(49)50)43-37(57)29(20-33(53)54)42-30(48)15-17-32(51)52/h9-10,12-13,21-22,25-29,34H,8,11,14-20H2,1-7H3,(H,41,56)(H,42,48)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t25-,26-,27-,28-,29-,34+/m0/s1
• InChIKey: GBHSZRFUNZJEBQ-AZZSLAJNSA-N
• XLogP: 0.74
• TPSA: 303.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.95
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 3011829) is (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C.

What is the InChIKey of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GBHSZRFUNZJEBQ-AZZSLAJNSA-N. The full InChI is InChI=1S/C40H60N6O13/c1-8-11-25(21-47)41-36(56)27(18-22(2)3)45-39(59)34(40(5,6)7)46-38(58)28(19-24-13-10-9-12-23(24)4)44-35(55)26(14-16-31(49)50)43-37(57)29(20-33(53)54)42-30(48)15-17-32(51)52/h9-10,12-13,21-22,25-29,34H,8,11,14-20H2,1-7H3,(H,41,56)(H,42,48)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t25-,26-,27-,28-,29-,34+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 832.95 g/mol, XLogP of 0.74, 26 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3011829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).