methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

C37H44N8O6 — CID 66621082

About methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 66621082) has the molecular formula C37H44N8O6 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
• PubChem CID: 66621082
• Molecular Formula: C37H44N8O6
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.34
• IUPAC Name: methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
• SMILES: COC(=O)NC1CCCN(Cc2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)C1=O
• InChI: InChI=1S/C37H44N8O6/c1-22(2)32(43-37(49)51-4)35(47)45-18-6-8-30(45)33-39-20-29(41-33)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-19-38-31(40-28)21-44-17-5-7-27(34(44)46)42-36(48)50-3/h9-16,19-20,22,27,30,32H,5-8,17-18,21H2,1-4H3,(H,38,40)(H,39,41)(H,42,48)(H,43,49)/t27?,30-,32?/m0/s1
• InChIKey: KMISUGPWONTFQZ-VVFDLSFLSA-N
• XLogP: 5.02
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (CID 66621082) is methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is COC(=O)NC1CCCN(Cc2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)C1=O.

What is the InChIKey of methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

The InChIKey is KMISUGPWONTFQZ-VVFDLSFLSA-N. The full InChI is InChI=1S/C37H44N8O6/c1-22(2)32(43-37(49)51-4)35(47)45-18-6-8-30(45)33-39-20-29(41-33)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-19-38-31(40-28)21-44-17-5-7-27(34(44)46)42-36(48)50-3/h9-16,19-20,22,27,30,32H,5-8,17-18,21H2,1-4H3,(H,38,40)(H,39,41)(H,42,48)(H,43,49)/t27?,30-,32?/m0/s1.

What are the key properties of methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 696.81 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 66621082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).