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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide

C39H63N7O8 — CID 176630420

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-[[(2S)-2-(dimethylamino)propanoyl]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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 176630420) has the molecular formula C39H63N7O8 and a molecular weight of 757.97 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-[[(2S)-2-(dimethylamino)propanoyl]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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 176630420
• Molecular Formula: C39H63N7O8
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.47
• 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-[[(2S)-2-(dimethylamino)propanoyl]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)[C@H](C)N(C)C)C(C)C
• InChI: InChI=1S/C39H63N7O8/c1-12-25(4)35(44(9)39(50)34(24(2)3)42-38(49)27(6)43(7)8)32(53-10)23-33(47)45-20-14-17-31(45)36(54-11)26(5)37(48)41-29(18-19-40)21-28-15-13-16-30(22-28)46(51)52/h13,15-16,22,24-27,29,31-32,34-36H,12,14,17-18,20-21,23H2,1-11H3,(H,41,48)(H,42,49)/t25-,26+,27-,29+,31-,32+,34?,35-,36+/m0/s1
• InChIKey: DXDWXXKTEAQQMH-ACCQQHCKSA-N
• XLogP: 3.55
• TPSA: 187.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	3.55
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-[[(2S)-2-(dimethylamino)propanoyl]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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide (CID 176630420) 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-[[(2S)-2-(dimethylamino)propanoyl]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-[[(2S)-2-(dimethylamino)propanoyl]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-[[(2S)-2-(dimethylamino)propanoyl]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)[C@H](C)N(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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is DXDWXXKTEAQQMH-ACCQQHCKSA-N. The full InChI is InChI=1S/C39H63N7O8/c1-12-25(4)35(44(9)39(50)34(24(2)3)42-38(49)27(6)43(7)8)32(53-10)23-33(47)45-20-14-17-31(45)36(54-11)26(5)37(48)41-29(18-19-40)21-28-15-13-16-30(22-28)46(51)52/h13,15-16,22,24-27,29,31-32,34-36H,12,14,17-18,20-21,23H2,1-11H3,(H,41,48)(H,42,49)/t25-,26+,27-,29+,31-,32+,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-[[(2S)-2-(dimethylamino)propanoyl]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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 757.97 g/mol, XLogP of 3.55, 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-[[(2S)-2-(dimethylamino)propanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 176630420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).