(4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid

C39H60N6O10S — CID 167137549

About (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid

(4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 167137549) has the molecular formula C39H60N6O10S and a molecular weight of 805.01 g/mol. Its IUPAC name is (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid
• PubChem CID: 167137549
• Molecular Formula: C39H60N6O10S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.41
• IUPAC Name: (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCN(C)C(=O)CC(C=O)SCCC(=O)O)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C39H60N6O10S/c1-25(17-20-45(9)37(55)33(38(2,3)4)43-36(54)32(40-7)39(5,6)26-13-11-10-12-14-26)34(52)42-28(15-16-30(48)49)35(53)41-19-21-44(8)29(47)23-27(24-46)56-22-18-31(50)51/h10-14,17,24,27-28,32-33,40H,15-16,18-23H2,1-9H3,(H,41,53)(H,42,52)(H,43,54)(H,48,49)(H,50,51)/b25-17+/t27?,28-,32+,33?/m0/s1
• InChIKey: RAKYFUGHNHTNPN-PZMVZKRRSA-N
• XLogP: 1.58
• TPSA: 231.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	1.58
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 (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid (CID 167137549) is (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCN(C)C(=O)CC(C=O)SCCC(=O)O)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

The InChIKey is RAKYFUGHNHTNPN-PZMVZKRRSA-N. The full InChI is InChI=1S/C39H60N6O10S/c1-25(17-20-45(9)37(55)33(38(2,3)4)43-36(54)32(40-7)39(5,6)26-13-11-10-12-14-26)34(52)42-28(15-16-30(48)49)35(53)41-19-21-44(8)29(47)23-27(24-46)56-22-18-31(50)51/h10-14,17,24,27-28,32-33,40H,15-16,18-23H2,1-9H3,(H,41,53)(H,42,52)(H,43,54)(H,48,49)(H,50,51)/b25-17+/t27?,28-,32+,33?/m0/s1.

What are the key properties of (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

(4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 805.01 g/mol, XLogP of 1.58, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167137549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).