methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H53ClN8O6 — CID 118508679

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-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-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118508679) has the molecular formula C46H53ClN8O6 and a molecular weight of 849.43 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-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-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118508679
• Molecular Formula: C46H53ClN8O6
• Molecular Weight: 849.43 g/mol
• Exact Mass: 848.38
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)c1nc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C46H53ClN8O6/c1-23(2)37(52-45(58)60-5)43(56)50-33(17-25-7-8-25)41-51-39(40(47)54-41)31-16-15-29-18-28(13-14-30(29)19-31)26-9-11-27(12-10-26)34-22-48-42(49-34)36-21-32-20-35(32)55(36)44(57)38(24(3)4)53-46(59)61-6/h9-16,18-19,22-25,32-33,35-38H,7-8,17,20-21H2,1-6H3,(H,48,49)(H,50,56)(H,51,54)(H,52,58)(H,53,59)/t32-,33+,35-,36+,37+,38+/m1/s1
• InChIKey: BXTIVDUSKZIJAN-KUFKZSKGSA-N
• XLogP: 8.32
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.43
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-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-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118508679) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-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-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-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-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)c1nc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)c(Cl)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BXTIVDUSKZIJAN-KUFKZSKGSA-N. The full InChI is InChI=1S/C46H53ClN8O6/c1-23(2)37(52-45(58)60-5)43(56)50-33(17-25-7-8-25)41-51-39(40(47)54-41)31-16-15-29-18-28(13-14-30(29)19-31)26-9-11-27(12-10-26)34-22-48-42(49-34)36-21-32-20-35(32)55(36)44(57)38(24(3)4)53-46(59)61-6/h9-16,18-19,22-25,32-33,35-38H,7-8,17,20-21H2,1-6H3,(H,48,49)(H,50,56)(H,51,54)(H,52,58)(H,53,59)/t32-,33+,35-,36+,37+,38+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-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-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 849.43 g/mol, XLogP of 8.32, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[6-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118508679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).