methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C49H51N7O6 — CID 153198955

About methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 153198955) has the molecular formula C49H51N7O6 and a molecular weight of 833.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 153198955
• Molecular Formula: C49H51N7O6
• Molecular Weight: 833.99 g/mol
• Exact Mass: 833.39
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-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]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c5c(ccc4c3)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)[C@H](NC(=O)OC)c3ccccc3)C5)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H51N7O6/c1-26(2)42(53-48(59)61-3)46(57)55-34-17-14-32(21-34)44(55)45-50-25-39(52-45)28-12-10-27(11-13-28)30-15-18-35-31(20-30)16-19-37-36(35)24-38(51-37)41-23-33-22-40(33)56(41)47(58)43(54-49(60)62-4)29-8-6-5-7-9-29/h5-13,15-16,18-20,25-26,32-34,40-44H,14,17,21-24H2,1-4H3,(H,50,52)(H,53,59)(H,54,60)/t32-,33+,34+,40+,41-,42-,43+,44-/m0/s1
• InChIKey: WJNMXWNOFHABRD-PRSNHMFLSA-N
• XLogP: 8.04
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 153198955) is methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-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]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c5c(ccc4c3)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)[C@H](NC(=O)OC)c3ccccc3)C5)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WJNMXWNOFHABRD-PRSNHMFLSA-N. The full InChI is InChI=1S/C49H51N7O6/c1-26(2)42(53-48(59)61-3)46(57)55-34-17-14-32(21-34)44(55)45-50-25-39(52-45)28-12-10-27(11-13-28)30-15-18-35-31(20-30)16-19-37-36(35)24-38(51-37)41-23-33-22-40(33)56(41)47(58)43(54-49(60)62-4)29-8-6-5-7-9-29/h5-13,15-16,18-20,25-26,32-34,40-44H,14,17,21-24H2,1-4H3,(H,50,52)(H,53,59)(H,54,60)/t32-,33+,34+,40+,41-,42-,43+,44-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 833.99 g/mol, XLogP of 8.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 153198955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).