methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C47H62FN7O8 — CID 67613933

About methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67613933) has the molecular formula C47H62FN7O8 and a molecular weight of 872.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67613933
• Molecular Formula: C47H62FN7O8
• Molecular Weight: 872.05 g/mol
• Exact Mass: 871.46
• IUPAC Name: methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H](C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(F)cc2)cc1)N(CC)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C47H62FN7O8/c1-9-36(53(10-2)44(58)40(28(3)4)51-46(60)62-7)42(56)49-33-19-13-30(14-20-33)37-25-26-38(55(37)35-23-17-32(48)18-24-35)31-15-21-34(22-16-31)50-43(57)39-12-11-27-54(39)45(59)41(29(5)6)52-47(61)63-8/h13-24,28-29,36-41H,9-12,25-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,60)(H,52,61)/t36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: ZELMVQRKPIYISM-SKGSPYGFSA-N
• XLogP: 7.16
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.05
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67613933) is methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H](C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(F)cc2)cc1)N(CC)C(=O)[C@@H](NC(=O)OC)C(C)C.

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

The InChIKey is ZELMVQRKPIYISM-SKGSPYGFSA-N. The full InChI is InChI=1S/C47H62FN7O8/c1-9-36(53(10-2)44(58)40(28(3)4)51-46(60)62-7)42(56)49-33-19-13-30(14-20-33)37-25-26-38(55(37)35-23-17-32(48)18-24-35)31-15-21-34(22-16-31)50-43(57)39-12-11-27-54(39)45(59)41(29(5)6)52-47(61)63-8/h13-24,28-29,36-41H,9-12,25-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,60)(H,52,61)/t36-,37-,38-,39-,40-,41-/m0/s1.

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

methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 872.05 g/mol, XLogP of 7.16, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[ethyl-[(2S)-1-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67613933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).