(2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C40H65FN4O8 — CID 159491127

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159491127) has the molecular formula C40H65FN4O8 and a molecular weight of 748.98 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159491127
• Molecular Formula: C40H65FN4O8
• Molecular Weight: 748.98 g/mol
• Exact Mass: 748.48
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)c1ccc(F)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C40H65FN4O8/c1-13-24(6)36(44(10)40(51)30(22(2)3)19-32(47)35(42-9)23(4)5)33(52-11)20-34(48)45-21-29(46)18-31(45)38(53-12)25(7)39(50)43-26(8)37(49)27-14-16-28(41)17-15-27/h14-17,22-26,29-31,33,35-36,38,42,46H,13,18-21H2,1-12H3,(H,43,50)/t24-,25+,26-,29-,30-,31-,33+,35-,36-,38+/m0/s1
• InChIKey: LYEZTMOIEYCBRZ-CNSVFUKDSA-N
• XLogP: 3.88
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.98
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 159491127) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)c1ccc(F)cc1)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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is LYEZTMOIEYCBRZ-CNSVFUKDSA-N. The full InChI is InChI=1S/C40H65FN4O8/c1-13-24(6)36(44(10)40(51)30(22(2)3)19-32(47)35(42-9)23(4)5)33(52-11)20-34(48)45-21-29(46)18-31(45)38(53-12)25(7)39(50)43-26(8)37(49)27-14-16-28(41)17-15-27/h14-17,22-26,29-31,33,35-36,38,42,46H,13,18-21H2,1-12H3,(H,43,50)/t24-,25+,26-,29-,30-,31-,33+,35-,36-,38+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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 748.98 g/mol, XLogP of 3.88, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-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 159491127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).