methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C54H57N7O7 — CID 153192687

About methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 153192687) has the molecular formula C54H57N7O7 and a molecular weight of 916.09 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 153192687
• Molecular Formula: C54H57N7O7
• Molecular Weight: 916.09 g/mol
• Exact Mass: 915.43
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)C1CCOCC1
• InChI: InChI=1S/C54H57N7O7/c1-66-53(64)58-47(32-20-23-68-24-21-32)51(62)60-22-6-9-46(60)50-55-30-45(57-50)37-14-18-42-36(27-37)11-10-35-25-33(13-17-41(35)42)34-15-19-43-39(26-34)29-44(56-43)49-38-12-16-40(28-38)61(49)52(63)48(59-54(65)67-2)31-7-4-3-5-8-31/h3-5,7-8,13-15,17-19,25-27,30,32,38,40,46-49H,6,9-12,16,20-24,28-29H2,1-2H3,(H,55,57)(H,58,64)(H,59,65)/t38-,40+,46-,47-,48+,49-/m0/s1
• InChIKey: WIIXPUZSYZZQQG-ADBCTHILSA-N
• XLogP: 8.43
• TPSA: 167.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.09
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 153192687) is methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WIIXPUZSYZZQQG-ADBCTHILSA-N. The full InChI is InChI=1S/C54H57N7O7/c1-66-53(64)58-47(32-20-23-68-24-21-32)51(62)60-22-6-9-46(60)50-55-30-45(57-50)37-14-18-42-36(27-37)11-10-35-25-33(13-17-41(35)42)34-15-19-43-39(26-34)29-44(56-43)49-38-12-16-40(28-38)61(49)52(63)48(59-54(65)67-2)31-7-4-3-5-8-31/h3-5,7-8,13-15,17-19,25-27,30,32,38,40,46-49H,6,9-12,16,20-24,28-29H2,1-2H3,(H,55,57)(H,58,64)(H,59,65)/t38-,40+,46-,47-,48+,49-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 916.09 g/mol, XLogP of 8.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 153192687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).