(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C42H68F3N7O10S — CID 126541658

About (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 126541658) has the molecular formula C42H68F3N7O10S and a molecular weight of 920.11 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 126541658
• Molecular Formula: C42H68F3N7O10S
• Molecular Weight: 920.11 g/mol
• Exact Mass: 919.47
• IUPAC Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)NS(=O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C42H68F3N7O10S/c1-13-26(6)36(51(10)40(57)34(24(2)3)48-39(56)35(25(4)5)50(8)9)31(61-11)21-33(54)52-20-14-15-30(52)37(62-12)27(7)38(55)46-22-32(53)49-63(59,60)23-28-16-18-29(19-17-28)47-41(58)42(43,44)45/h16-19,24-27,30-31,34-37H,13-15,20-23H2,1-12H3,(H,46,55)(H,47,58)(H,48,56)(H,49,53)/t26?,27-,30+,31-,34+,35?,36?,37-/m1/s1
• InChIKey: GAMNFCXGEGENKW-RYBQKULGSA-N
• XLogP: 2.90
• TPSA: 212.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.11
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 126541658) is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)NS(=O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is GAMNFCXGEGENKW-RYBQKULGSA-N. The full InChI is InChI=1S/C42H68F3N7O10S/c1-13-26(6)36(51(10)40(57)34(24(2)3)48-39(56)35(25(4)5)50(8)9)31(61-11)21-33(54)52-20-14-15-30(52)37(62-12)27(7)38(55)46-22-32(53)49-63(59,60)23-28-16-18-29(19-17-28)47-41(58)42(43,44)45/h16-19,24-27,30-31,34-37H,13-15,20-23H2,1-12H3,(H,46,55)(H,47,58)(H,48,56)(H,49,53)/t26?,27-,30+,31-,34+,35?,36?,37-/m1/s1.

What are the key properties of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 920.11 g/mol, XLogP of 2.90, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 126541658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).