N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide

C41H67N7O6 — CID 168957796

About N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide

N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 168957796) has the molecular formula C41H67N7O6 and a molecular weight of 754.03 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 168957796
• Molecular Formula: C41H67N7O6
• Molecular Weight: 754.03 g/mol
• Exact Mass: 753.52
• IUPAC Name: N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide
• 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)[C@H](CC#N)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](NC(=O)C1CCCN1C)C(C)C
• InChI: InChI=1S/C41H67N7O6/c1-11-27(4)37(47(8)41(52)36(26(2)3)44-39(50)33-18-13-21-45(33)6)34(53-9)25-35(49)48-22-14-17-32(48)38(54-10)28(5)40(51)46(7)31(19-20-42)24-29-15-12-16-30(43)23-29/h12,15-16,23,26-28,31-34,36-38H,11,13-14,17-19,21-22,24-25,43H2,1-10H3,(H,44,50)/t27-,28+,31+,32-,33?,34+,36-,37-,38+/m0/s1
• InChIKey: PKOPTRRBCPOFJX-YUAMWJLWSA-N
• XLogP: 3.71
• TPSA: 161.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.03
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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 N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 168957796) is N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide 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)[C@H](CC#N)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](NC(=O)C1CCCN1C)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is PKOPTRRBCPOFJX-YUAMWJLWSA-N. The full InChI is InChI=1S/C41H67N7O6/c1-11-27(4)37(47(8)41(52)36(26(2)3)44-39(50)33-18-13-21-45(33)6)34(53-9)25-35(49)48-22-14-17-32(48)38(54-10)28(5)40(51)46(7)31(19-20-42)24-29-15-12-16-30(43)23-29/h12,15-16,23,26-28,31-34,36-38H,11,13-14,17-19,21-22,24-25,43H2,1-10H3,(H,44,50)/t27-,28+,31+,32-,33?,34+,36-,37-,38+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide?

N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 754.03 g/mol, XLogP of 3.71, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminophenyl)-3-cyanopropan-2-yl]-methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 168957796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).