methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H51N7O7 — CID 91232448

About methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91232448) has the molecular formula C45H51N7O7 and a molecular weight of 801.95 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91232448
• Molecular Formula: C45H51N7O7
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.38
• IUPAC Name: methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ccc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC(=O)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H51N7O7/c1-25(2)39(49-44(56)58-5)42(54)51-19-7-8-37(51)35-18-17-34(47-35)32-16-15-30-20-29(13-14-31(30)21-32)27-9-11-28(12-10-27)36-23-46-41(48-36)38-22-33(53)24-52(38)43(55)40(26(3)4)50-45(57)59-6/h9-18,20-21,23,25-26,37-40,47H,7-8,19,22,24H2,1-6H3,(H,46,48)(H,49,56)(H,50,57)
• InChIKey: ZSQTWCYGGZODQE-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 178.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91232448) is methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ccc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC(=O)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZSQTWCYGGZODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N7O7/c1-25(2)39(49-44(56)58-5)42(54)51-19-7-8-37(51)35-18-17-34(47-35)32-16-15-30-20-29(13-14-31(30)21-32)27-9-11-28(12-10-27)36-23-46-41(48-36)38-22-33(53)24-52(38)43(55)40(26(3)4)50-45(57)59-6/h9-18,20-21,23,25-26,37-40,47H,7-8,19,22,24H2,1-6H3,(H,46,48)(H,49,56)(H,50,57).

What are the key properties of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 801.95 g/mol, XLogP of 7.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91232448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).