methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H59N7O8 — CID 67629046

About methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67629046) has the molecular formula C47H59N7O8 and a molecular weight of 850.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67629046
• Molecular Formula: C47H59N7O8
• Molecular Weight: 850.03 g/mol
• Exact Mass: 849.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c#cc(C2CCC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C)cc2)cc1)C(C)C
• InChI: InChI=1S/C47H59N7O8/c1-28(2)40(50-46(59)61-6)44(57)52-26-8-10-38(52)42(55)48-33-18-14-31(15-19-33)36-24-25-37(54(36)35-22-12-30(5)13-23-35)32-16-20-34(21-17-32)49-43(56)39-11-9-27-53(39)45(58)41(29(3)4)51-47(60)62-7/h12-16,18-20,22-23,28-29,36-41H,8-11,24-27H2,1-7H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t36?,37?,38-,39-,40-,41-/m0/s1
• InChIKey: RKEQDQHWASRMON-BZRDJQAOSA-N
• XLogP: 6.30
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.03
LogP ≤ 5	6.30
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-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67629046) is methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c#cc(C2CCC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RKEQDQHWASRMON-BZRDJQAOSA-N. The full InChI is InChI=1S/C47H59N7O8/c1-28(2)40(50-46(59)61-6)44(57)52-26-8-10-38(52)42(55)48-33-18-14-31(15-19-33)36-24-25-37(54(36)35-22-12-30(5)13-23-35)32-16-20-34(21-17-32)49-43(56)39-11-9-27-53(39)45(58)41(29(3)4)51-47(60)62-7/h12-16,18-20,22-23,28-29,36-41H,8-11,24-27H2,1-7H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t36?,37?,38-,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 850.03 g/mol, XLogP of 6.30, 13 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-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67629046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).