methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C51H58Cl2N8O8 — CID 121257228

About methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 121257228) has the molecular formula C51H58Cl2N8O8 and a molecular weight of 981.98 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 121257228
• Molecular Formula: C51H58Cl2N8O8
• Molecular Weight: 981.98 g/mol
• Exact Mass: 980.38
• IUPAC Name: methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C(C)[C@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc4cc(-c5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C1CCOCC1
• InChI: InChI=1S/C51H58Cl2N8O8/c1-26-21-38(60(27(26)2)48(62)42(56-50(64)66-3)30-13-17-68-18-14-30)46-54-40(44(52)58-46)29-7-5-28(6-8-29)32-9-10-34-23-35(12-11-33(34)22-32)41-45(53)59-47(55-41)39-25-36-24-37(36)61(39)49(63)43(57-51(65)67-4)31-15-19-69-20-16-31/h5-12,22-23,26-27,30-31,36-39,42-43H,13-21,24-25H2,1-4H3,(H,54,58)(H,55,59)(H,56,64)(H,57,65)/t26-,27?,36-,37-,38+,39+,42+,43+/m1/s1
• InChIKey: XQYGLKCMIKLUCU-MCSYZDPFSA-N
• XLogP: 8.86
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.98
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 121257228) is methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C(C)[C@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc4cc(-c5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C1CCOCC1.

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

The InChIKey is XQYGLKCMIKLUCU-MCSYZDPFSA-N. The full InChI is InChI=1S/C51H58Cl2N8O8/c1-26-21-38(60(27(26)2)48(62)42(56-50(64)66-3)30-13-17-68-18-14-30)46-54-40(44(52)58-46)29-7-5-28(6-8-29)32-9-10-34-23-35(12-11-33(34)22-32)41-45(53)59-47(55-41)39-25-36-24-37(36)61(39)49(63)43(57-51(65)67-4)31-15-19-69-20-16-31/h5-12,22-23,26-27,30-31,36-39,42-43H,13-21,24-25H2,1-4H3,(H,54,58)(H,55,59)(H,56,64)(H,57,65)/t26-,27?,36-,37-,38+,39+,42+,43+/m1/s1.

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

methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 981.98 g/mol, XLogP of 8.86, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 121257228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).