methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate

C50H64N8O7 — CID 163460224

About methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate (PubChem CID 163460224) has the molecular formula C50H64N8O7 and a molecular weight of 889.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
• PubChem CID: 163460224
• Molecular Formula: C50H64N8O7
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
• SMILES: C=C(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C2CCC(c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)N2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C50H64N8O7/c1-29(2)42(54-48(62)64-8)46(60)56-26-10-12-40(56)44-52-36-23-16-32(28-37(36)53-44)39-25-24-38(58(39)35-21-17-33(18-22-35)50(5,6)7)31-14-19-34(20-15-31)51-45(59)41-13-11-27-57(41)47(61)43(30(3)4)55-49(63)65-9/h14-23,28-29,38-43H,3,10-13,24-27H2,1-2,4-9H3,(H,51,59)(H,52,53)(H,54,62)(H,55,63)/t38?,39?,40-,41-,42-,43-/m0/s1
• InChIKey: BNXYYBYUMNKNOR-XDKDRLASSA-N
• XLogP: 8.22
• TPSA: 178.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate (CID 163460224) is methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate is C=C(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C2CCC(c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)N2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The InChIKey is BNXYYBYUMNKNOR-XDKDRLASSA-N. The full InChI is InChI=1S/C50H64N8O7/c1-29(2)42(54-48(62)64-8)46(60)56-26-10-12-40(56)44-52-36-23-16-32(28-37(36)53-44)39-25-24-38(58(39)35-21-17-33(18-22-35)50(5,6)7)31-14-19-34(20-15-31)51-45(59)41-13-11-27-57(41)47(61)43(30(3)4)55-49(63)65-9/h14-23,28-29,38-43H,3,10-13,24-27H2,1-2,4-9H3,(H,51,59)(H,52,53)(H,54,62)(H,55,63)/t38?,39?,40-,41-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 889.11 g/mol, XLogP of 8.22, 12 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-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 163460224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).