methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H62F3N7O8 — CID 140558512

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 140558512) has the molecular formula C49H62F3N7O8 and a molecular weight of 934.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140558512
• Molecular Formula: C49H62F3N7O8
• Molecular Weight: 934.07 g/mol
• Exact Mass: 933.46
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C49H62F3N7O8/c1-45(2,3)37(55-43(64)66-7)39(60)57-27-9-25-47(57,41(53)62)31-15-11-29(12-16-31)35-23-24-36(59(35)34-21-19-33(20-22-34)49(50,51)52)30-13-17-32(18-14-30)48(42(54)63)26-10-28-58(48)40(61)38(46(4,5)6)56-44(65)67-8/h11-22,35-38H,9-10,23-28H2,1-8H3,(H2,53,62)(H2,54,63)(H,55,64)(H,56,65)/t35-,36-,37+,38+,47-,48-/m0/s1
• InChIKey: JTVUULMJBKNHHK-NCRWSPRISA-N
• XLogP: 6.94
• TPSA: 206.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.07
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 140558512) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JTVUULMJBKNHHK-NCRWSPRISA-N. The full InChI is InChI=1S/C49H62F3N7O8/c1-45(2,3)37(55-43(64)66-7)39(60)57-27-9-25-47(57,41(53)62)31-15-11-29(12-16-31)35-23-24-36(59(35)34-21-19-33(20-22-34)49(50,51)52)30-13-17-32(18-14-30)48(42(54)63)26-10-28-58(48)40(61)38(46(4,5)6)56-44(65)67-8/h11-22,35-38H,9-10,23-28H2,1-8H3,(H2,53,62)(H2,54,63)(H,55,64)(H,56,65)/t35-,36-,37+,38+,47-,48-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 934.07 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140558512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).