methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H60N6O7 — CID 158084198

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158084198) has the molecular formula C52H60N6O7 and a molecular weight of 881.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158084198
• Molecular Formula: C52H60N6O7
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.45
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(C2=NC=C(c3ccc4cc(-c5ccc(C6=CN=C([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)ccc4c3)C2)C[C@H]2C[C@H]21)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C52H60N6O7/c1-27(2)47(55-51(61)63-5)49(59)57-43-21-36(43)23-45(57)41-19-39(25-53-41)31-9-7-30(8-10-31)32-11-12-34-18-35(14-13-33(34)17-32)40-20-42(54-26-40)46-24-37-22-44(37)58(46)50(60)48(56-52(62)64-6)38-15-28(3)65-29(4)16-38/h7-14,17-18,25-29,36-38,43-48H,15-16,19-24H2,1-6H3,(H,55,61)(H,56,62)/t28-,29+,36-,37-,38?,43-,44-,45+,46?,47+,48?/m1/s1
• InChIKey: FNHVQHRLHUNNEY-GSPYPYKKSA-N
• XLogP: 8.17
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158084198) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(C2=NC=C(c3ccc4cc(-c5ccc(C6=CN=C([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)ccc4c3)C2)C[C@H]2C[C@H]21)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FNHVQHRLHUNNEY-GSPYPYKKSA-N. The full InChI is InChI=1S/C52H60N6O7/c1-27(2)47(55-51(61)63-5)49(59)57-43-21-36(43)23-45(57)41-19-39(25-53-41)31-9-7-30(8-10-31)32-11-12-34-18-35(14-13-33(34)17-32)40-20-42(54-26-40)46-24-37-22-44(37)58(46)50(60)48(56-52(62)64-6)38-15-28(3)65-29(4)16-38/h7-14,17-18,25-29,36-38,43-48H,15-16,19-24H2,1-6H3,(H,55,61)(H,56,62)/t28-,29+,36-,37-,38?,43-,44-,45+,46?,47+,48?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 881.09 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158084198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).