methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C50H65N11O7 — CID 90729349

About methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90729349) has the molecular formula C50H65N11O7 and a molecular weight of 932.14 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 90729349
• Molecular Formula: C50H65N11O7
• Molecular Weight: 932.14 g/mol
• Exact Mass: 931.51
• IUPAC Name: methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COC(=O)NC(CC(C)C)C(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)nc3)cc2[nH]1
• InChI: InChI=1S/C50H65N11O7/c1-29(2)25-38(56-49(64)66-5)47(62)59-19-7-9-41(59)45-52-34-14-11-31(26-36(34)54-45)39-16-17-40(61(39)33-13-18-43(51-28-33)58-21-23-68-24-22-58)32-12-15-35-37(27-32)55-46(53-35)42-10-8-20-60(42)48(63)44(30(3)4)57-50(65)67-6/h11-15,18,26-30,38-42,44H,7-10,16-17,19-25H2,1-6H3,(H,52,54)(H,53,55)(H,56,64)(H,57,65)
• InChIKey: WMAQNGSJUJYZKW-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 203.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.14
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 90729349) is methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)NC(CC(C)C)C(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)nc3)cc2[nH]1.

What is the InChIKey of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is WMAQNGSJUJYZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N11O7/c1-29(2)25-38(56-49(64)66-5)47(62)59-19-7-9-41(59)45-52-34-14-11-31(26-36(34)54-45)39-16-17-40(61(39)33-13-18-43(51-28-33)58-21-23-68-24-22-58)32-12-15-35-37(27-32)55-46(53-35)42-10-8-20-60(42)48(63)44(30(3)4)57-50(65)67-6/h11-15,18,26-30,38-42,44H,7-10,16-17,19-25H2,1-6H3,(H,52,54)(H,53,55)(H,56,64)(H,57,65).

What are the key properties of methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 932.14 g/mol, XLogP of 7.23, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90729349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).