methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C49H56F2N8O7 — CID 123603705

About methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123603705) has the molecular formula C49H56F2N8O7 and a molecular weight of 907.03 g/mol. Its IUPAC name is methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123603705
• Molecular Formula: C49H56F2N8O7
• Molecular Weight: 907.03 g/mol
• Exact Mass: 906.42
• IUPAC Name: methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]c5c4)ccc32)[nH]1)C1CCOCC1
• InChI: InChI=1S/C49H56F2N8O7/c1-27-5-15-38(58(27)45(60)40(56-47(62)64-3)31-17-21-49(50,51)22-18-31)43-52-35-13-10-30(26-37(35)54-43)8-7-29-9-12-34-33(25-29)11-14-36-42(34)55-44(53-36)39-16-6-28(2)59(39)46(61)41(57-48(63)65-4)32-19-23-66-24-20-32/h9-14,25-28,31-32,38-41H,5-6,15-24H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t27-,28-,38-,39-,40-,41?/m0/s1
• InChIKey: QMAAAKBKZVLWNE-MPJOHVHBSA-N
• XLogP: 7.80
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.03
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123603705) is methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]c5c4)ccc32)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is QMAAAKBKZVLWNE-MPJOHVHBSA-N. The full InChI is InChI=1S/C49H56F2N8O7/c1-27-5-15-38(58(27)45(60)40(56-47(62)64-3)31-17-21-49(50,51)22-18-31)43-52-35-13-10-30(26-37(35)54-43)8-7-29-9-12-34-33(25-29)11-14-36-42(34)55-44(53-36)39-16-6-28(2)59(39)46(61)41(57-48(63)65-4)32-19-23-66-24-20-32/h9-14,25-28,31-32,38-41H,5-6,15-24H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t27-,28-,38-,39-,40-,41?/m0/s1.

What are the key properties of methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 907.03 g/mol, XLogP of 7.80, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123603705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).