(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C39H65F2N5O7 — CID 90091310

About (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 90091310) has the molecular formula C39H65F2N5O7 and a molecular weight of 753.97 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 90091310
• Molecular Formula: C39H65F2N5O7
• Molecular Weight: 753.97 g/mol
• Exact Mass: 753.49
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• 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)NCCc1c(F)cccc1F)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C39H65F2N5O7/c1-13-24(6)35(45(10)39(51)33(22(2)3)43-38(50)34(23(4)5)44(8)9)31(52-11)20-32(48)46-21-26(47)19-30(46)36(53-12)25(7)37(49)42-18-17-27-28(40)15-14-16-29(27)41/h14-16,22-26,30-31,33-36,47H,13,17-21H2,1-12H3,(H,42,49)(H,43,50)/t24-,25+,26-,30-,31+,33-,34-,35-,36+/m0/s1
• InChIKey: POZREPILHPIWIJ-XORPQJPBSA-N
• XLogP: 3.24
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.97
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 90091310) is (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide 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)NCCc1c(F)cccc1F)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is POZREPILHPIWIJ-XORPQJPBSA-N. The full InChI is InChI=1S/C39H65F2N5O7/c1-13-24(6)35(45(10)39(51)33(22(2)3)43-38(50)34(23(4)5)44(8)9)31(52-11)20-32(48)46-21-26(47)19-30(46)36(53-12)25(7)37(49)42-18-17-27-28(40)15-14-16-29(27)41/h14-16,22-26,30-31,33-36,47H,13,17-21H2,1-12H3,(H,42,49)(H,43,50)/t24-,25+,26-,30-,31+,33-,34-,35-,36+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 753.97 g/mol, XLogP of 3.24, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 90091310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).