methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C54H50N8O6 — CID 88941681

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 88941681) has the molecular formula C54H50N8O6 and a molecular weight of 907.04 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 88941681
• Molecular Formula: C54H50N8O6
• Molecular Weight: 907.04 g/mol
• Exact Mass: 906.39
• IUPAC Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(CC[C@H]7C[C@H]7NC(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)ccc4c3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C54H50N8O6/c1-67-53(65)60-48(30-9-5-3-6-10-30)51(63)59-42-27-38(42)19-22-47-55-40-20-17-36(25-43(40)56-47)34-15-13-33-24-35(16-14-32(33)23-34)37-18-21-41-44(26-37)58-50(57-41)46-29-39-28-45(39)62(46)52(64)49(61-54(66)68-2)31-11-7-4-8-12-31/h3-18,20-21,23-26,38-39,42,45-46,48-49H,19,22,27-29H2,1-2H3,(H,55,56)(H,57,58)(H,59,63)(H,60,65)(H,61,66)/t38-,39+,42+,45+,46-,48+,49-/m0/s1
• InChIKey: YMVGIMIMSZHNTG-HOXQULQDSA-N
• XLogP: 9.22
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.04
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 88941681) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(CC[C@H]7C[C@H]7NC(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)ccc4c3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is YMVGIMIMSZHNTG-HOXQULQDSA-N. The full InChI is InChI=1S/C54H50N8O6/c1-67-53(65)60-48(30-9-5-3-6-10-30)51(63)59-42-27-38(42)19-22-47-55-40-20-17-36(25-43(40)56-47)34-15-13-33-24-35(16-14-32(33)23-34)37-18-21-41-44(26-37)58-50(57-41)46-29-39-28-45(39)62(46)52(64)49(61-54(66)68-2)31-11-7-4-8-12-31/h3-18,20-21,23-26,38-39,42,45-46,48-49H,19,22,27-29H2,1-2H3,(H,55,56)(H,57,58)(H,59,63)(H,60,65)(H,61,66)/t38-,39+,42+,45+,46-,48+,49-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 907.04 g/mol, XLogP of 9.22, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 88941681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).