methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H58N8O8S — CID 158872874

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158872874) has the molecular formula C53H58N8O8S and a molecular weight of 967.16 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 158872874
• Molecular Formula: C53H58N8O8S
• Molecular Weight: 967.16 g/mol
• Exact Mass: 966.41
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc1CC2)C1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C53H58N8O8S/c1-68-52(64)57-47(32-9-5-4-6-10-32)51(63)61-24-8-12-46(61)49-54-31-44(56-49)39-16-15-35-27-34(13-14-36(35)29-39)37-17-19-40-38(28-37)18-20-42-41(40)30-43(55-42)45-11-7-23-60(45)50(62)48(58-53(65)69-2)33-21-25-59(26-22-33)70(3,66)67/h4-6,9-10,13-17,19,27-29,31,33,45-48H,7-8,11-12,18,20-26,30H2,1-3H3,(H,54,56)(H,57,64)(H,58,65)/t45-,46-,47+,48-/m0/s1
• InChIKey: TZYWMARECRGQOM-SXZBVVGVSA-N
• XLogP: 7.55
• TPSA: 195.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.16
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 158872874) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc1CC2)C1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is TZYWMARECRGQOM-SXZBVVGVSA-N. The full InChI is InChI=1S/C53H58N8O8S/c1-68-52(64)57-47(32-9-5-4-6-10-32)51(63)61-24-8-12-46(61)49-54-31-44(56-49)39-16-15-35-27-34(13-14-36(35)29-39)37-17-19-40-38(28-37)18-20-42-41(40)30-43(55-42)45-11-7-23-60(45)50(62)48(58-53(65)69-2)33-21-25-59(26-22-33)70(3,66)67/h4-6,9-10,13-17,19,27-29,31,33,45-48H,7-8,11-12,18,20-26,30H2,1-3H3,(H,54,56)(H,57,64)(H,58,65)/t45-,46-,47+,48-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 967.16 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158872874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).