methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

C52H61N9O8S — CID 146519409

About methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146519409) has the molecular formula C52H61N9O8S and a molecular weight of 972.18 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146519409
• Molecular Formula: C52H61N9O8S
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.44
• IUPAC Name: methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(=O)[C@@H](NC(=O)OC)C1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C52H61N9O8S/c1-6-23-59(49(62)46(57-51(64)68-3)33-11-9-8-10-12-33)31-44-53-30-43(55-44)40-16-15-36-27-35(13-14-37(36)29-40)38-17-19-41-39(28-38)18-20-42-48(41)56-45(54-42)32-60(24-7-2)50(63)47(58-52(65)69-4)34-21-25-61(26-22-34)70(5,66)67/h8-17,19,27-30,34,46-47H,6-7,18,20-26,31-32H2,1-5H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t46-,47+/m1/s1
• InChIKey: APFFGVOFQXVMSD-ZYIRWWKFSA-N
• XLogP: 7.36
• TPSA: 212.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 146519409) is methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(=O)[C@@H](NC(=O)OC)C1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is APFFGVOFQXVMSD-ZYIRWWKFSA-N. The full InChI is InChI=1S/C52H61N9O8S/c1-6-23-59(49(62)46(57-51(64)68-3)33-11-9-8-10-12-33)31-44-53-30-43(55-44)40-16-15-36-27-35(13-14-37(36)29-40)38-17-19-41-39(28-38)18-20-42-48(41)56-45(54-42)32-60(24-7-2)50(63)47(58-52(65)69-4)34-21-25-61(26-22-34)70(5,66)67/h8-17,19,27-30,34,46-47H,6-7,18,20-26,31-32H2,1-5H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t46-,47+/m1/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 972.18 g/mol, XLogP of 7.36, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146519409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).