methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C43H47N7O6 — CID 158481325

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 158481325) has the molecular formula C43H47N7O6 and a molecular weight of 757.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 158481325
• Molecular Formula: C43H47N7O6
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OC)C5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C43H47N7O6/c1-24(46-42(53)55-3)40(51)49-17-5-6-37(49)39-45-23-36(48-39)27-9-7-26(8-10-27)28-11-12-30-19-31(14-13-29(30)18-28)33-21-35(44-22-33)38-32-15-16-34(20-32)50(38)41(52)25(2)47-43(54)56-4/h7-14,18-19,22-25,32,34,37-38H,5-6,15-17,20-21H2,1-4H3,(H,45,48)(H,46,53)(H,47,54)/t24-,25-,32-,34+,37-,38-/m0/s1
• InChIKey: PYBCGPJYFIYLGK-QTPUADPLSA-N
• XLogP: 6.61
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 158481325) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OC)C5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is PYBCGPJYFIYLGK-QTPUADPLSA-N. The full InChI is InChI=1S/C43H47N7O6/c1-24(46-42(53)55-3)40(51)49-17-5-6-37(49)39-45-23-36(48-39)27-9-7-26(8-10-27)28-11-12-30-19-31(14-13-29(30)18-28)33-21-35(44-22-33)38-32-15-16-34(20-32)50(38)41(52)25(2)47-43(54)56-4/h7-14,18-19,22-25,32,34,37-38H,5-6,15-17,20-21H2,1-4H3,(H,45,48)(H,46,53)(H,47,54)/t24-,25-,32-,34+,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 757.89 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 158481325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).