methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

C43H54N8O7 — CID 53346015

About methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (PubChem CID 53346015) has the molecular formula C43H54N8O7 and a molecular weight of 794.95 g/mol. Its IUPAC name is methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
• PubChem CID: 53346015
• Molecular Formula: C43H54N8O7
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.41
• IUPAC Name: methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC(C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C43H54N8O7/c1-25(2)36(49-43(55)57-5)41(53)51-26(3)11-20-35(51)38-44-23-32(45-38)29-16-12-27(13-17-29)28-14-18-30(19-15-28)37-33-24-58-22-7-6-9-31(47-42(54)56-4)40(52)50-21-8-10-34(50)39(46-33)48-37/h12-19,23,25-26,31,34-36H,6-11,20-22,24H2,1-5H3,(H,44,45)(H,46,48)(H,47,54)(H,49,55)/t26?,31-,34-,35-,36-/m0/s1
• InChIKey: IPYZPEMPDYWZSK-OPEHJBQYSA-N
• XLogP: 6.66
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (CID 53346015) is methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The canonical SMILES for methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC(C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O.

What is the InChIKey of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The InChIKey is IPYZPEMPDYWZSK-OPEHJBQYSA-N. The full InChI is InChI=1S/C43H54N8O7/c1-25(2)36(49-43(55)57-5)41(53)51-26(3)11-20-35(51)38-44-23-32(45-38)29-16-12-27(13-17-29)28-14-18-30(19-15-28)37-33-24-58-22-7-6-9-31(47-42(54)56-4)40(52)50-21-8-10-34(50)39(46-33)48-37/h12-19,23,25-26,31,34-36H,6-11,20-22,24H2,1-5H3,(H,44,45)(H,46,48)(H,47,54)(H,49,55)/t26?,31-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate has a molecular weight of 794.95 g/mol, XLogP of 6.66, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is sourced from PubChem (CID 53346015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).