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

C48H62FN7O8 — CID 140558534

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

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 140558534) has the molecular formula C48H62FN7O8 and a molecular weight of 884.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140558534
• Molecular Formula: C48H62FN7O8
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.46
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)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)N2c2cccc(F)c2)cc1)C(C)(C)C
• InChI: InChI=1S/C48H62FN7O8/c1-45(2,3)37(52-43(61)63-7)39(57)54-26-10-24-47(54,41(50)59)31-18-14-29(15-19-31)35-22-23-36(56(35)34-13-9-12-33(49)28-34)30-16-20-32(21-17-30)48(42(51)60)25-11-27-55(48)40(58)38(46(4,5)6)53-44(62)64-8/h9,12-21,28,35-38H,10-11,22-27H2,1-8H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t35-,36-,37-,38-,47+,48+/m1/s1
• InChIKey: WCIGGMOKCLFNNP-XLTGBZFVSA-N
• XLogP: 6.06
• TPSA: 206.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	6.06
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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 140558534) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)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)N2c2cccc(F)c2)cc1)C(C)(C)C.

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

The InChIKey is WCIGGMOKCLFNNP-XLTGBZFVSA-N. The full InChI is InChI=1S/C48H62FN7O8/c1-45(2,3)37(52-43(61)63-7)39(57)54-26-10-24-47(54,41(50)59)31-18-14-29(15-19-31)35-22-23-36(56(35)34-13-9-12-33(49)28-34)30-16-20-32(21-17-30)48(42(51)60)25-11-27-55(48)40(58)38(46(4,5)6)53-44(62)64-8/h9,12-21,28,35-38H,10-11,22-27H2,1-8H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t35-,36-,37-,38-,47+,48+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 884.06 g/mol, XLogP of 6.06, 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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140558534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).