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

C39H66F2N6O6 — CID 90091417

About (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 90091417) has the molecular formula C39H66F2N6O6 and a molecular weight of 752.99 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 90091417
• Molecular Formula: C39H66F2N6O6
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.50
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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](N)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/C39H66F2N6O6/c1-13-24(6)35(46(10)39(51)33(22(2)3)44-38(50)34(23(4)5)45(8)9)31(52-11)20-32(48)47-21-26(42)19-30(47)36(53-12)25(7)37(49)43-18-17-27-28(40)15-14-16-29(27)41/h14-16,22-26,30-31,33-36H,13,17-21,42H2,1-12H3,(H,43,49)(H,44,50)/t24-,25+,26-,30-,31+,33-,34-,35-,36+/m0/s1
• InChIKey: CRTRKAUSESIERK-XORPQJPBSA-N
• XLogP: 3.21
• TPSA: 146.54 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	752.99
LogP ≤ 5	3.21
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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 90091417) is (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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](N)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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is CRTRKAUSESIERK-XORPQJPBSA-N. The full InChI is InChI=1S/C39H66F2N6O6/c1-13-24(6)35(46(10)39(51)33(22(2)3)44-38(50)34(23(4)5)45(8)9)31(52-11)20-32(48)47-21-26(42)19-30(47)36(53-12)25(7)37(49)43-18-17-27-28(40)15-14-16-29(27)41/h14-16,22-26,30-31,33-36H,13,17-21,42H2,1-12H3,(H,43,49)(H,44,50)/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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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 752.99 g/mol, XLogP of 3.21, 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)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]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 90091417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).