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

C48H62FN7O8 — CID 59616862

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

methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616862) has the molecular formula C48H62FN7O8 and a molecular weight of 884.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616862
• Molecular Formula: C48H62FN7O8
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.46
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc([C@H]2CC[C@@H](c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)c3)N2c2ccc(F)cc2)c1)C(C)(C)C
• InChI: InChI=1S/C48H62FN7O8/c1-47(2,3)39(52-45(61)63-7)43(59)54-25-11-17-37(54)41(57)50-32-15-9-13-29(27-32)35-23-24-36(56(35)34-21-19-31(49)20-22-34)30-14-10-16-33(28-30)51-42(58)38-18-12-26-55(38)44(60)40(48(4,5)6)53-46(62)64-8/h9-10,13-16,19-22,27-28,35-40H,11-12,17-18,23-26H2,1-8H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t35-,36+,37-,38-,39+,40+/m0/s1
• InChIKey: DMJABIILXDNSEW-WFZBJKDXSA-N
• XLogP: 7.31
• TPSA: 178.72 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	7.31
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-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59616862) is methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc([C@H]2CC[C@@H](c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)c3)N2c2ccc(F)cc2)c1)C(C)(C)C.

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

The InChIKey is DMJABIILXDNSEW-WFZBJKDXSA-N. The full InChI is InChI=1S/C48H62FN7O8/c1-47(2,3)39(52-45(61)63-7)43(59)54-25-11-17-37(54)41(57)50-32-15-9-13-29(27-32)35-23-24-36(56(35)34-21-19-31(49)20-22-34)30-14-10-16-33(28-30)51-42(58)38-18-12-26-55(38)44(60)40(48(4,5)6)53-46(62)64-8/h9-10,13-16,19-22,27-28,35-40H,11-12,17-18,23-26H2,1-8H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t35-,36+,37-,38-,39+,40+/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 884.06 g/mol, XLogP of 7.31, 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-[[3-[(2S,5R)-1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).