(2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C41H65F3N6O9S — CID 135237542

About (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 135237542) has the molecular formula C41H65F3N6O9S and a molecular weight of 875.06 g/mol. Its IUPAC name is (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 135237542
• Molecular Formula: C41H65F3N6O9S
• Molecular Weight: 875.06 g/mol
• Exact Mass: 874.45
• IUPAC Name: (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C41H65F3N6O9S/c1-11-26(6)35(48(8)39(54)34(24(2)3)46-38(53)31-15-12-13-21-49(31)25(4)5)32(58-9)23-33(51)50-22-14-16-30(50)36(59-10)27(7)37(52)47-60(56,57)29-19-17-28(18-20-29)45-40(55)41(42,43)44/h17-20,24-27,30-32,34-36H,11-16,21-23H2,1-10H3,(H,45,55)(H,46,53)(H,47,52)/t26?,27?,30-,31+,32?,34?,35?,36?/m0/s1
• InChIKey: MXVIZMZBCCFQEB-XLLYKQRSSA-N
• XLogP: 4.32
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	875.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 135237542) is (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)C.

What is the InChIKey of (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is MXVIZMZBCCFQEB-XLLYKQRSSA-N. The full InChI is InChI=1S/C41H65F3N6O9S/c1-11-26(6)35(48(8)39(54)34(24(2)3)46-38(53)31-15-12-13-21-49(31)25(4)5)32(58-9)23-33(51)50-22-14-16-30(50)36(59-10)27(7)37(52)47-60(56,57)29-19-17-28(18-20-29)45-40(55)41(42,43)44/h17-20,24-27,30-32,34-36H,11-16,21-23H2,1-10H3,(H,45,55)(H,46,53)(H,47,52)/t26?,27?,30-,31+,32?,34?,35?,36?/m0/s1.

What are the key properties of (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 875.06 g/mol, XLogP of 4.32, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 135237542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).