(2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid

C38H58N6O10S — CID 167137431

About (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid

(2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 167137431) has the molecular formula C38H58N6O10S and a molecular weight of 790.98 g/mol. Its IUPAC name is (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid
• PubChem CID: 167137431
• Molecular Formula: C38H58N6O10S
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.39
• IUPAC Name: (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CC(=O)NCCN(C)C(=O)CC(C=O)SCCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C38H58N6O10S/c1-24(15-18-44(9)35(52)32(37(2,3)4)42-34(51)31(39-7)38(5,6)25-13-11-10-12-14-25)33(50)41-27(36(53)54)22-28(46)40-17-19-43(8)29(47)21-26(23-45)55-20-16-30(48)49/h10-15,23,26-27,31-32,39H,16-22H2,1-9H3,(H,40,46)(H,41,50)(H,42,51)(H,48,49)(H,53,54)/b24-15+/t26?,27-,31-,32?/m1/s1
• InChIKey: IZNVXMLEVXXCBK-TZRXYCJTSA-N
• XLogP: 1.19
• TPSA: 231.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid (CID 167137431) is (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CC(=O)NCCN(C)C(=O)CC(C=O)SCCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid?

The InChIKey is IZNVXMLEVXXCBK-TZRXYCJTSA-N. The full InChI is InChI=1S/C38H58N6O10S/c1-24(15-18-44(9)35(52)32(37(2,3)4)42-34(51)31(39-7)38(5,6)25-13-11-10-12-14-25)33(50)41-27(36(53)54)22-28(46)40-17-19-43(8)29(47)21-26(23-45)55-20-16-30(48)49/h10-15,23,26-27,31-32,39H,16-22H2,1-9H3,(H,40,46)(H,41,50)(H,42,51)(H,48,49)(H,53,54)/b24-15+/t26?,27-,31-,32?/m1/s1.

What are the key properties of (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid?

(2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 790.98 g/mol, XLogP of 1.19, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167137431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).