methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate

C49H54N8O9 — CID 155070572

About methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155070572) has the molecular formula C49H54N8O9 and a molecular weight of 899.02 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155070572
• Molecular Formula: C49H54N8O9
• Molecular Weight: 899.02 g/mol
• Exact Mass: 898.40
• IUPAC Name: methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(CN(CC6(C)OCCO6)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc32)[nH]1)C1CCOCC1
• InChI: InChI=1S/C49H54N8O9/c1-49(65-24-25-66-49)29-56(45(58)41(54-47(60)62-2)32-8-5-4-6-9-32)28-40-50-27-38(51-40)31-13-11-30(12-14-31)34-15-17-36-35(26-34)16-18-37-43(36)53-44(52-37)39-10-7-21-57(39)46(59)42(55-48(61)63-3)33-19-22-64-23-20-33/h4-6,8-9,11-18,26-27,33,39,41-42H,7,10,19-25,28-29H2,1-3H3,(H,50,51)(H,52,53)(H,54,60)(H,55,61)/t39-,41+,42-/m0/s1
• InChIKey: PLPPDJBKOPXATM-XHSXVMDTSA-N
• XLogP: 6.78
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.02
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 155070572) is methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(CN(CC6(C)OCCO6)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc32)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is PLPPDJBKOPXATM-XHSXVMDTSA-N. The full InChI is InChI=1S/C49H54N8O9/c1-49(65-24-25-66-49)29-56(45(58)41(54-47(60)62-2)32-8-5-4-6-9-32)28-40-50-27-38(51-40)31-13-11-30(12-14-31)34-15-17-36-35(26-34)16-18-37-43(36)53-44(52-37)39-10-7-21-57(39)46(59)42(55-48(61)63-3)33-19-22-64-23-20-33/h4-6,8-9,11-18,26-27,33,39,41-42H,7,10,19-25,28-29H2,1-3H3,(H,50,51)(H,52,53)(H,54,60)(H,55,61)/t39-,41+,42-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 899.02 g/mol, XLogP of 6.78, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155070572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).