methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate

C52H52N8O7 — CID 134270452

About methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134270452) has the molecular formula C52H52N8O7 and a molecular weight of 901.04 g/mol. Its IUPAC name is methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134270452
• Molecular Formula: C52H52N8O7
• Molecular Weight: 901.04 g/mol
• Exact Mass: 900.40
• IUPAC Name: methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: C#CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)c4)ccc32)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C52H52N8O7/c1-4-5-23-59(49(61)43(57-51(63)65-2)30-9-7-6-8-10-30)29-42-53-40-19-14-34-26-32(12-17-38(34)45(40)55-42)33-13-18-39-35(27-33)15-20-41-46(39)56-48(54-41)47-36-11-16-37(28-36)60(47)50(62)44(58-52(64)66-3)31-21-24-67-25-22-31/h1,6-10,12-15,17-20,26-27,31,36-37,43-44,47H,5,11,16,21-25,28-29H2,2-3H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t36-,37+,43+,44-,47-/m0/s1
• InChIKey: GENKQVHANTZWSE-PTENCLEXSA-N
• XLogP: 8.06
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.04
LogP ≤ 5	8.06
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-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 134270452) is methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate is C#CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)c4)ccc32)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is GENKQVHANTZWSE-PTENCLEXSA-N. The full InChI is InChI=1S/C52H52N8O7/c1-4-5-23-59(49(61)43(57-51(63)65-2)30-9-7-6-8-10-30)29-42-53-40-19-14-34-26-32(12-17-38(34)45(40)55-42)33-13-18-39-35(27-33)15-20-41-46(39)56-48(54-41)47-36-11-16-37(28-36)60(47)50(62)44(58-52(64)66-3)31-21-24-67-25-22-31/h1,6-10,12-15,17-20,26-27,31,36-37,43-44,47H,5,11,16,21-25,28-29H2,2-3H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t36-,37+,43+,44-,47-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 901.04 g/mol, XLogP of 8.06, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[but-3-ynyl-[[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134270452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).