methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate

C51H62N8O6 — CID 58403898

About methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate

methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate (PubChem CID 58403898) has the molecular formula C51H62N8O6 and a molecular weight of 883.11 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
• PubChem CID: 58403898
• Molecular Formula: C51H62N8O6
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.48
• IUPAC Name: methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)C1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)OC)=C(C)C)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)=C(C)C
• InChI: InChI=1S/C51H62N8O6/c1-28(2)43(56-49(62)64-8)45(60)34-12-10-13-35(34)46-52-36-21-15-30(26-38(36)54-46)40-23-24-41(59(40)33-19-17-32(18-20-33)51(5,6)7)31-16-22-37-39(27-31)55-47(53-37)42-14-11-25-58(42)48(61)44(29(3)4)57-50(63)65-9/h15-22,26-27,34-35,40-42H,10-14,23-25H2,1-9H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t34?,35-,40+,41+,42+/m1/s1
• InChIKey: SFPCQXZEVQLNKO-UXAZNCOFSA-N
• XLogP: 10.24
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate (CID 58403898) is methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate is COC(=O)NC(C(=O)C1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)OC)=C(C)C)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)=C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The InChIKey is SFPCQXZEVQLNKO-UXAZNCOFSA-N. The full InChI is InChI=1S/C51H62N8O6/c1-28(2)43(56-49(62)64-8)45(60)34-12-10-13-35(34)46-52-36-21-15-30(26-38(36)54-46)40-23-24-41(59(40)33-19-17-32(18-20-33)51(5,6)7)31-16-22-37-39(27-31)55-47(53-37)42-14-11-25-58(42)48(61)44(29(3)4)57-50(63)65-9/h15-22,26-27,34-35,40-42H,10-14,23-25H2,1-9H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t34?,35-,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

methyl N-[1-[(2S)-2-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate has a molecular weight of 883.11 g/mol, XLogP of 10.24, 10 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-[6-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(1R)-2-[2-(methoxycarbonylamino)-3-methylbut-2-enoyl]cyclopentyl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate is sourced from PubChem (CID 58403898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).