(3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide

C35H64N6O7S — CID 11262610

About (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 11262610) has the molecular formula C35H64N6O7S and a molecular weight of 713.00 g/mol. Its IUPAC name is (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 11262610
• Molecular Formula: C35H64N6O7S
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.46
• IUPAC Name: (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide
• SMILES: CCCCNC(=O)[C@@H](NC(=O)[C@@H]1C(=O)N(CC)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
• InChI: InChI=1S/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1
• InChIKey: LJQSJZUBYZIPHW-OVNATMPLSA-N
• XLogP: 1.82
• TPSA: 186.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.00
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide (CID 11262610) is (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H](NC(=O)[C@@H]1C(=O)N(CC)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C.

What is the InChIKey of (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide?

The InChIKey is LJQSJZUBYZIPHW-OVNATMPLSA-N. The full InChI is InChI=1S/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1.

What are the key properties of (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide?

(3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 713.00 g/mol, XLogP of 1.82, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-ethyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 11262610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).