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

C40H68F2N6O6 — CID 90091188

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-(methylamino)pyrrolidin-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-(methylamino)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 90091188) has the molecular formula C40H68F2N6O6 and a molecular weight of 767.02 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-(methylamino)pyrrolidin-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-(methylamino)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 90091188
• Molecular Formula: C40H68F2N6O6
• Molecular Weight: 767.02 g/mol
• Exact Mass: 766.52
• 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-(methylamino)pyrrolidin-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](NC)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/C40H68F2N6O6/c1-14-25(6)36(47(11)40(52)34(23(2)3)45-39(51)35(24(4)5)46(9)10)32(53-12)21-33(49)48-22-27(43-8)20-31(48)37(54-13)26(7)38(50)44-19-18-28-29(41)16-15-17-30(28)42/h15-17,23-27,31-32,34-37,43H,14,18-22H2,1-13H3,(H,44,50)(H,45,51)/t25-,26+,27-,31-,32+,34-,35-,36-,37+/m0/s1
• InChIKey: NSRLIIJOWRCNBU-NZKSCALDSA-N
• XLogP: 3.47
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.02
LogP ≤ 5	3.47
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-(methylamino)pyrrolidin-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-(methylamino)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 90091188) 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-(methylamino)pyrrolidin-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-(methylamino)pyrrolidin-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-(methylamino)pyrrolidin-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](NC)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-(methylamino)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is NSRLIIJOWRCNBU-NZKSCALDSA-N. The full InChI is InChI=1S/C40H68F2N6O6/c1-14-25(6)36(47(11)40(52)34(23(2)3)45-39(51)35(24(4)5)46(9)10)32(53-12)21-33(49)48-22-27(43-8)20-31(48)37(54-13)26(7)38(50)44-19-18-28-29(41)16-15-17-30(28)42/h15-17,23-27,31-32,34-37,43H,14,18-22H2,1-13H3,(H,44,50)(H,45,51)/t25-,26+,27-,31-,32+,34-,35-,36-,37+/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-(methylamino)pyrrolidin-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-(methylamino)pyrrolidin-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 767.02 g/mol, XLogP of 3.47, 21 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-(methylamino)pyrrolidin-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 90091188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).