methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C55H60N8O8 — CID 146519401

About methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 146519401) has the molecular formula C55H60N8O8 and a molecular weight of 961.13 g/mol. Its IUPAC name is methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 146519401
• Molecular Formula: C55H60N8O8
• Molecular Weight: 961.13 g/mol
• Exact Mass: 960.45
• IUPAC Name: methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCc2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccc(C7CCCC7)cc6)[nH]c5c4)ccc2-3)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C55H60N8O8/c1-30(68-2)47(60-54(66)69-3)52(64)62-23-7-10-45(62)50-56-28-44(59-50)36-17-21-41-40-20-16-34(24-38(40)29-71-46(41)27-36)35-18-22-42-43(26-35)58-51(57-42)49-37-15-19-39(25-37)63(49)53(65)48(61-55(67)70-4)33-13-11-32(12-14-33)31-8-5-6-9-31/h11-14,16-18,20-22,24,26-28,30-31,37,39,45,47-49H,5-10,15,19,23,25,29H2,1-4H3,(H,56,59)(H,57,58)(H,60,66)(H,61,67)/t30-,37+,39-,45+,47?,48-,49+/m1/s1
• InChIKey: UHUSPFDHVOWAII-IEAMAFJQSA-N
• XLogP: 9.41
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.13
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 146519401) is methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCc2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccc(C7CCCC7)cc6)[nH]c5c4)ccc2-3)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is UHUSPFDHVOWAII-IEAMAFJQSA-N. The full InChI is InChI=1S/C55H60N8O8/c1-30(68-2)47(60-54(66)69-3)52(64)62-23-7-10-45(62)50-56-28-44(59-50)36-17-21-41-40-20-16-34(24-38(40)29-71-46(41)27-36)35-18-22-42-43(26-35)58-51(57-42)49-37-15-19-39(25-37)63(49)53(65)48(61-55(67)70-4)33-13-11-32(12-14-33)31-8-5-6-9-31/h11-14,16-18,20-22,24,26-28,30-31,37,39,45,47-49H,5-10,15,19,23,25,29H2,1-4H3,(H,56,59)(H,57,58)(H,60,66)(H,61,67)/t30-,37+,39-,45+,47?,48-,49+/m1/s1.

What are the key properties of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 961.13 g/mol, XLogP of 9.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(1R,3S,4S)-2-[(2R)-2-(4-cyclopentylphenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).