N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide

C42H69N7O6 — CID 168957811

About N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide

N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide (PubChem CID 168957811) has the molecular formula C42H69N7O6 and a molecular weight of 768.06 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide
• PubChem CID: 168957811
• Molecular Formula: C42H69N7O6
• Molecular Weight: 768.06 g/mol
• Exact Mass: 767.53
• IUPAC Name: N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide
• SMILES: CCC(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)C1(N(C)C)CCC1)C(C)C
• InChI: InChI=1S/C42H69N7O6/c1-12-28(4)37(48(9)40(52)36(27(2)3)45-41(53)42(46(6)7)20-15-21-42)34(54-10)26-35(50)49-23-14-18-33(49)38(55-11)29(5)39(51)47(8)32(19-22-43)25-30-16-13-17-31(44)24-30/h13,16-17,24,27-29,32-34,36-38H,12,14-15,18-21,23,25-26,44H2,1-11H3,(H,45,53)/t28?,29-,32-,33+,34-,36+,37+,38-/m1/s1
• InChIKey: VKRIWAHJANRVGX-HDWMZHPESA-N
• XLogP: 4.10
• TPSA: 161.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.06
LogP ≤ 5	4.10
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)-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-(dimethylamino)cyclobutane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide (CID 168957811) is N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide is CCC(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)C1(N(C)C)CCC1)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide?

The InChIKey is VKRIWAHJANRVGX-HDWMZHPESA-N. The full InChI is InChI=1S/C42H69N7O6/c1-12-28(4)37(48(9)40(52)36(27(2)3)45-41(53)42(46(6)7)20-15-21-42)34(54-10)26-35(50)49-23-14-18-33(49)38(55-11)29(5)39(51)47(8)32(19-22-43)25-30-16-13-17-31(44)24-30/h13,16-17,24,27-29,32-34,36-38H,12,14-15,18-21,23,25-26,44H2,1-11H3,(H,45,53)/t28?,29-,32-,33+,34-,36+,37+,38-/m1/s1.

What are the key properties of N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide?

N-[(2S)-1-[[(3R,4S)-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-(dimethylamino)cyclobutane-1-carboxamide has a molecular weight of 768.06 g/mol, XLogP of 4.10, 20 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)-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-(dimethylamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 168957811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).