methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H64N8O7 — CID 175283999

About methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 175283999) has the molecular formula C52H64N8O7 and a molecular weight of 913.13 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 175283999
• Molecular Formula: C52H64N8O7
• Molecular Weight: 913.13 g/mol
• Exact Mass: 912.49
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)n2-c2ccc(C(C)(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C52H64N8O7/c1-31(2)44(56-50(64)66-8)48(62)58-28-10-12-42(58)46-53-30-39(55-46)33-14-16-34(17-15-33)40-26-27-41(60(40)38-24-20-36(21-25-38)52(5,6)7)35-18-22-37(23-19-35)54-47(61)43-13-11-29-59(43)49(63)45(32(3)4)57-51(65)67-9/h14-27,30-32,42-45H,10-13,28-29H2,1-9H3,(H,53,55)(H,54,61)(H,56,64)(H,57,65)/t42-,43-,44?,45?/m0/s1
• InChIKey: GCFUVLPMGYOAHR-BREBOGHISA-N
• XLogP: 8.85
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.13
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 175283999) is methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)n2-c2ccc(C(C)(C)C)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GCFUVLPMGYOAHR-BREBOGHISA-N. The full InChI is InChI=1S/C52H64N8O7/c1-31(2)44(56-50(64)66-8)48(62)58-28-10-12-42(58)46-53-30-39(55-46)33-14-16-34(17-15-33)40-26-27-41(60(40)38-24-20-36(21-25-38)52(5,6)7)35-18-22-37(23-19-35)54-47(61)43-13-11-29-59(43)49(63)45(32(3)4)57-51(65)67-9/h14-27,30-32,42-45H,10-13,28-29H2,1-9H3,(H,53,55)(H,54,61)(H,56,64)(H,57,65)/t42-,43-,44?,45?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 913.13 g/mol, XLogP of 8.85, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 175283999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).