(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C42H68FN3O9 — CID 159695038

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159695038) has the molecular formula C42H68FN3O9 and a molecular weight of 778.02 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159695038
• Molecular Formula: C42H68FN3O9
• Molecular Weight: 778.02 g/mol
• Exact Mass: 777.49
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)c1ccc(OC)cc1F)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C42H68FN3O9/c1-14-26(6)40(45(9)42(51)31(24(2)3)21-36(49)39(44-8)25(4)5)37(54-12)22-38(50)46-23-29(53-11)20-33(46)41(55-13)27(7)34(47)17-18-35(48)30-16-15-28(52-10)19-32(30)43/h15-16,19,24-27,29,31,33,37,39-41,44H,14,17-18,20-23H2,1-13H3/t26-,27-,29+,31-,33-,37+,39-,40-,41+/m0/s1
• InChIKey: MWWZHAPVHVZMTN-BRYLVJLYSA-N
• XLogP: 5.39
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 159695038) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)c1ccc(OC)cc1F)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is MWWZHAPVHVZMTN-BRYLVJLYSA-N. The full InChI is InChI=1S/C42H68FN3O9/c1-14-26(6)40(45(9)42(51)31(24(2)3)21-36(49)39(44-8)25(4)5)37(54-12)22-38(50)46-23-29(53-11)20-33(46)41(55-13)27(7)34(47)17-18-35(48)30-16-15-28(52-10)19-32(30)43/h15-16,19,24-27,29,31,33,37,39-41,44H,14,17-18,20-23H2,1-13H3/t26-,27-,29+,31-,33-,37+,39-,40-,41+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 778.02 g/mol, XLogP of 5.39, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-6-(2-fluoro-4-methoxyphenyl)-1-methoxy-2-methyl-3,6-dioxohexyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159695038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).