(2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide

C42H68FN7O6 — CID 168957763

About (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide

(2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide (PubChem CID 168957763) has the molecular formula C42H68FN7O6 and a molecular weight of 786.05 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide
• PubChem CID: 168957763
• Molecular Formula: C42H68FN7O6
• Molecular Weight: 786.05 g/mol
• Exact Mass: 785.52
• IUPAC Name: (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-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(CC#N)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](F)CCN1C)C(C)C
• InChI: InChI=1S/C42H68FN7O6/c1-11-27(4)38(49(8)42(54)37(26(2)3)46-40(52)34-24-30(43)18-21-47(34)6)35(55-9)25-36(51)50-20-13-16-33(50)39(56-10)28(5)41(53)48(7)32(17-19-44)23-29-14-12-15-31(45)22-29/h12,14-15,22,26-28,30,32-35,37-39H,11,13,16-18,20-21,23-25,45H2,1-10H3,(H,46,52)/t27-,28+,30-,32?,33-,34-,35+,37-,38-,39+/m0/s1
• InChIKey: XEEFGSJHAGPEQL-IXLROHLPSA-N
• XLogP: 4.05
• TPSA: 161.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.05
LogP ≤ 5	4.05
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 (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide (CID 168957763) is (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-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(CC#N)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](F)CCN1C)C(C)C.

What is the InChIKey of (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide?

The InChIKey is XEEFGSJHAGPEQL-IXLROHLPSA-N. The full InChI is InChI=1S/C42H68FN7O6/c1-11-27(4)38(49(8)42(54)37(26(2)3)46-40(52)34-24-30(43)18-21-47(34)6)35(55-9)25-36(51)50-20-13-16-33(50)39(56-10)28(5)41(53)48(7)32(17-19-44)23-29-14-12-15-31(45)22-29/h12,14-15,22,26-28,30,32-35,37-39H,11,13,16-18,20-21,23-25,45H2,1-10H3,(H,46,52)/t27-,28+,30-,32?,33-,34-,35+,37-,38-,39+/m0/s1.

What are the key properties of (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide?

(2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide has a molecular weight of 786.05 g/mol, XLogP of 4.05, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[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]-4-fluoro-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 168957763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).