(2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C41H71FN6O7 — CID 90275328

About (2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 90275328) has the molecular formula C41H71FN6O7 and a molecular weight of 779.05 g/mol. Its IUPAC name is (2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-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)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 90275328
• Molecular Formula: C41H71FN6O7
• Molecular Weight: 779.05 g/mol
• Exact Mass: 778.54
• IUPAC Name: (2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(N)c1ccc(F)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H71FN6O7/c1-15-25(6)37(47(11)41(52)35(23(2)3)45-40(51)36(24(4)5)46(9)10)32(54-13)21-33(49)48-22-30(53-12)20-31(48)38(55-14)26(7)39(50)44-27(8)34(43)28-16-18-29(42)19-17-28/h16-19,23-27,30-32,34-38H,15,20-22,43H2,1-14H3,(H,44,50)(H,45,51)/t25?,26-,27-,30-,31+,32-,34?,35+,36+,37+,38-/m1/s1
• InChIKey: HVCPIZVUMFAKID-BYCRDOCJSA-N
• XLogP: 3.60
• TPSA: 155.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.05
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-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)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 90275328) is (2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-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)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-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)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(N)c1ccc(F)cc1)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)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is HVCPIZVUMFAKID-BYCRDOCJSA-N. The full InChI is InChI=1S/C41H71FN6O7/c1-15-25(6)37(47(11)41(52)35(23(2)3)45-40(51)36(24(4)5)46(9)10)32(54-13)21-33(49)48-22-30(53-12)20-31(48)38(55-14)26(7)39(50)44-27(8)34(43)28-16-18-29(42)19-17-28/h16-19,23-27,30-32,34-38H,15,20-22,43H2,1-14H3,(H,44,50)(H,45,51)/t25?,26-,27-,30-,31+,32-,34?,35+,36+,37+,38-/m1/s1.

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

(2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-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 779.05 g/mol, XLogP of 3.60, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2R)-1-amino-1-(4-fluorophenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-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 90275328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).