methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate

C42H44N8O6S — CID 134422501

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate (PubChem CID 134422501) has the molecular formula C42H44N8O6S and a molecular weight of 788.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
• PubChem CID: 134422501
• Molecular Formula: C42H44N8O6S
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.31
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccsc6)[nH]5)cc4)ccc3c2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C42H44N8O6S/c1-4-16-49(37(51)23-45-41(53)55-2)24-36-43-21-34(46-36)31-14-13-29-19-28(11-12-30(29)20-31)26-7-9-27(10-8-26)33-22-44-39(47-33)35-6-5-17-50(35)40(52)38(48-42(54)56-3)32-15-18-57-25-32/h7-15,18-22,25,35,38H,4-6,16-17,23-24H2,1-3H3,(H,43,46)(H,44,47)(H,45,53)(H,48,54)/t35-,38+/m0/s1
• InChIKey: GCWFBOYTTYRBQQ-ZGAWMTGXSA-N
• XLogP: 7.20
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate (CID 134422501) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate is CCCN(Cc1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccsc6)[nH]5)cc4)ccc3c2)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?

The InChIKey is GCWFBOYTTYRBQQ-ZGAWMTGXSA-N. The full InChI is InChI=1S/C42H44N8O6S/c1-4-16-49(37(51)23-45-41(53)55-2)24-36-43-21-34(46-36)31-14-13-29-19-28(11-12-30(29)20-31)26-7-9-27(10-8-26)33-22-44-39(47-33)35-6-5-17-50(35)40(52)38(48-42(54)56-3)32-15-18-57-25-32/h7-15,18-22,25,35,38H,4-6,16-17,23-24H2,1-3H3,(H,43,46)(H,44,47)(H,45,53)(H,48,54)/t35-,38+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate has a molecular weight of 788.93 g/mol, XLogP of 7.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate is sourced from PubChem (CID 134422501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).