(2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C37H64N6O7S — CID 141464713

About (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 141464713) has the molecular formula C37H64N6O7S and a molecular weight of 737.02 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 141464713
• Molecular Formula: C37H64N6O7S
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.46
• IUPAC Name: (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CC[C@@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)c1ccc(N)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C37H64N6O7S/c1-13-24(6)33(42(10)37(47)31(22(2)3)39-36(46)32(23(4)5)41(8)9)29(49-11)21-30(44)43-20-14-15-28(43)34(50-12)25(7)35(45)40-51(48)27-18-16-26(38)17-19-27/h16-19,22-25,28-29,31-34H,13-15,20-21,38H2,1-12H3,(H,39,46)(H,40,45)/t24-,25-,28+,29-,31+,32+,33+,34-,51?/m1/s1
• InChIKey: RJMLLTKTYVEQJF-BGJRDXRGSA-N
• XLogP: 3.05
• TPSA: 163.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.02
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 141464713) is (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CC[C@@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)c1ccc(N)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is RJMLLTKTYVEQJF-BGJRDXRGSA-N. The full InChI is InChI=1S/C37H64N6O7S/c1-13-24(6)33(42(10)37(47)31(22(2)3)39-36(46)32(23(4)5)41(8)9)29(49-11)21-30(44)43-20-14-15-28(43)34(50-12)25(7)35(45)40-51(48)27-18-16-26(38)17-19-27/h16-19,22-25,28-29,31-34H,13-15,20-21,38H2,1-12H3,(H,39,46)(H,40,45)/t24-,25-,28+,29-,31+,32+,33+,34-,51?/m1/s1.

What are the key properties of (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

(2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 737.02 g/mol, XLogP of 3.05, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfinylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 141464713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).