(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C38H64N4O8S — CID 148734394

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 148734394) has the molecular formula C38H64N4O8S and a molecular weight of 737.02 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 148734394
• Molecular Formula: C38H64N4O8S
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.44
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CS(=O)(=O)c1ccc(N)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C38H64N4O8S/c1-12-25(6)36(41(9)38(46)29(23(2)3)20-31(43)35(40-8)24(4)5)33(49-10)21-34(45)42-19-13-14-30(42)37(50-11)26(7)32(44)22-51(47,48)28-17-15-27(39)16-18-28/h15-18,23-26,29-30,33,35-37,40H,12-14,19-22,39H2,1-11H3/t25-,26-,29-,30-,33+,35-,36-,37+/m0/s1
• InChIKey: OBPJXHVXDSMTQV-GHLIMBBNSA-N
• XLogP: 4.01
• TPSA: 165.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.02
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 148734394) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CS(=O)(=O)c1ccc(N)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is OBPJXHVXDSMTQV-GHLIMBBNSA-N. The full InChI is InChI=1S/C38H64N4O8S/c1-12-25(6)36(41(9)38(46)29(23(2)3)20-31(43)35(40-8)24(4)5)33(49-10)21-34(45)42-19-13-14-30(42)37(50-11)26(7)32(44)22-51(47,48)28-17-15-27(39)16-18-28/h15-18,23-26,29-30,33,35-37,40H,12-14,19-22,39H2,1-11H3/t25-,26-,29-,30-,33+,35-,36-,37+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 737.02 g/mol, XLogP of 4.01, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 148734394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).