methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate

C42H48N8O6 — CID 70663862

About methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate

methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate (PubChem CID 70663862) has the molecular formula C42H48N8O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate
• PubChem CID: 70663862
• Molecular Formula: C42H48N8O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.37
• IUPAC Name: methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(C2(c3cnc([C@H]4CC(=O)C5c6c(ccn6C4)CC[C@@H]5NC(=O)OC)[nH]3)C=CC(c3ccccc3)=CC2)[nH]1
• InChI: InChI=1S/C42H48N8O6/c1-4-29(45-40(53)55-2)39(52)50-19-8-11-31(50)38-44-23-34(48-38)42(17-14-26(15-18-42)25-9-6-5-7-10-25)33-22-43-37(47-33)28-21-32(51)35-30(46-41(54)56-3)13-12-27-16-20-49(24-28)36(27)35/h5-7,9-10,14-17,20,22-23,28-31,35H,4,8,11-13,18-19,21,24H2,1-3H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t28-,29-,30-,31-,35?,42?/m0/s1
• InChIKey: BNEAHGOQFBINBT-DPCXKPOTSA-N
• XLogP: 5.57
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

The IUPAC name of methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate (CID 70663862) is methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate.

What is the SMILES notation for methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

The canonical SMILES for methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(C2(c3cnc([C@H]4CC(=O)C5c6c(ccn6C4)CC[C@@H]5NC(=O)OC)[nH]3)C=CC(c3ccccc3)=CC2)[nH]1.

What is the InChIKey of methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

The InChIKey is BNEAHGOQFBINBT-DPCXKPOTSA-N. The full InChI is InChI=1S/C42H48N8O6/c1-4-29(45-40(53)55-2)39(52)50-19-8-11-31(50)38-44-23-34(48-38)42(17-14-26(15-18-42)25-9-6-5-7-10-25)33-22-43-37(47-33)28-21-32(51)35-30(46-41(54)56-3)13-12-27-16-20-49(24-28)36(27)35/h5-7,9-10,14-17,20,22-23,28-31,35H,4,8,11-13,18-19,21,24H2,1-3H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t28-,29-,30-,31-,35?,42?/m0/s1.

What are the key properties of methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate has a molecular weight of 760.90 g/mol, XLogP of 5.57, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(7S,11S)-11-[5-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate is sourced from PubChem (CID 70663862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).