N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide

C38H61N7O8 — CID 176630421

About N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide (PubChem CID 176630421) has the molecular formula C38H61N7O8 and a molecular weight of 743.95 g/mol. Its IUPAC name is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 176630421
• Molecular Formula: C38H61N7O8
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.46
• IUPAC Name: N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]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)N[C@H](CC#N)Cc1cccc([N+](=O)[O-])c1)OC)N(C)C(=O)C(NC(=O)CN(C)C)C(C)C
• InChI: InChI=1S/C38H61N7O8/c1-11-25(4)35(43(8)38(49)34(24(2)3)41-32(46)23-42(6)7)31(52-9)22-33(47)44-19-13-16-30(44)36(53-10)26(5)37(48)40-28(17-18-39)20-27-14-12-15-29(21-27)45(50)51/h12,14-15,21,24-26,28,30-31,34-36H,11,13,16-17,19-20,22-23H2,1-10H3,(H,40,48)(H,41,46)/t25-,26+,28+,30-,31+,34?,35-,36+/m0/s1
• InChIKey: YUKYWONJPBWYHB-UINVIVPVSA-N
• XLogP: 3.16
• TPSA: 187.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide (CID 176630421) is N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide.

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

The canonical SMILES for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]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)N[C@H](CC#N)Cc1cccc([N+](=O)[O-])c1)OC)N(C)C(=O)C(NC(=O)CN(C)C)C(C)C.

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

The InChIKey is YUKYWONJPBWYHB-UINVIVPVSA-N. The full InChI is InChI=1S/C38H61N7O8/c1-11-25(4)35(43(8)38(49)34(24(2)3)41-32(46)23-42(6)7)31(52-9)22-33(47)44-19-13-16-30(44)36(53-10)26(5)37(48)40-28(17-18-39)20-27-14-12-15-29(21-27)45(50)51/h12,14-15,21,24-26,28,30-31,34-36H,11,13,16-17,19-20,22-23H2,1-10H3,(H,40,48)(H,41,46)/t25-,26+,28+,30-,31+,34?,35-,36+/m0/s1.

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

N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide has a molecular weight of 743.95 g/mol, XLogP of 3.16, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-cyano-3-(3-nitrophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)acetyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 176630421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).