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

C46H54Cl2N8O8 — CID 129022669

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

methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 129022669) has the molecular formula C46H54Cl2N8O8 and a molecular weight of 917.89 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 129022669
• Molecular Formula: C46H54Cl2N8O8
• Molecular Weight: 917.89 g/mol
• Exact Mass: 916.34
• IUPAC Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H54Cl2N8O8/c1-61-45(59)52-37(29-13-17-63-18-14-29)43(57)49-32(21-24-3-4-24)41-50-35(39(47)54-41)27-9-5-25(6-10-27)26-7-11-28(12-8-26)36-40(48)55-42(51-36)34-23-31-22-33(31)56(34)44(58)38(53-46(60)62-2)30-15-19-64-20-16-30/h5-12,24,29-34,37-38H,3-4,13-23H2,1-2H3,(H,49,57)(H,50,54)(H,51,55)(H,52,59)(H,53,60)/t31-,32+,33-,34+,37+,38+/m1/s1
• InChIKey: MVSPVOKMQHMPHT-MAZMZBSQSA-N
• XLogP: 7.36
• TPSA: 201.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.89
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 129022669) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C1CCOCC1.

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

The InChIKey is MVSPVOKMQHMPHT-MAZMZBSQSA-N. The full InChI is InChI=1S/C46H54Cl2N8O8/c1-61-45(59)52-37(29-13-17-63-18-14-29)43(57)49-32(21-24-3-4-24)41-50-35(39(47)54-41)27-9-5-25(6-10-27)26-7-11-28(12-8-26)36-40(48)55-42(51-36)34-23-31-22-33(31)56(34)44(58)38(53-46(60)62-2)30-15-19-64-20-16-30/h5-12,24,29-34,37-38H,3-4,13-23H2,1-2H3,(H,49,57)(H,50,54)(H,51,55)(H,52,59)(H,53,60)/t31-,32+,33-,34+,37+,38+/m1/s1.

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

methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 917.89 g/mol, XLogP of 7.36, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 129022669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).