methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

C48H56N8O6 — CID 71003778

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

methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 71003778) has the molecular formula C48H56N8O6 and a molecular weight of 841.03 g/mol. Its IUPAC name is methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 71003778
• Molecular Formula: C48H56N8O6
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.43
• IUPAC Name: methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N[C@@H](CC1CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)C(NC(=O)OC)C5C[C@@H]6C[C@@H]6C5)[nH]4)cc3)cc2)[nH]1)C1C[C@@H]2C[C@@H]2C1
• InChI: InChI=1S/C48H56N8O6/c1-61-47(59)54-41(34-16-29-14-30(29)17-34)45(57)53-36(13-24-3-4-24)43-49-22-37(51-43)27-9-5-25(6-10-27)26-7-11-28(12-8-26)38-23-50-44(52-38)40-21-33-20-39(33)56(40)46(58)42(55-48(60)62-2)35-18-31-15-32(31)19-35/h5-12,22-24,29-36,39-42H,3-4,13-21H2,1-2H3,(H,49,51)(H,50,52)(H,53,57)(H,54,59)(H,55,60)/t29-,30+,31-,32+,33-,34?,35?,36+,39-,40+,41?,42?/m1/s1
• InChIKey: RBJFQBFBKCFBIK-DZDSERHESA-N
• XLogP: 7.29
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 71003778) is methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N[C@@H](CC1CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)C(NC(=O)OC)C5C[C@@H]6C[C@@H]6C5)[nH]4)cc3)cc2)[nH]1)C1C[C@@H]2C[C@@H]2C1.

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

The InChIKey is RBJFQBFBKCFBIK-DZDSERHESA-N. The full InChI is InChI=1S/C48H56N8O6/c1-61-47(59)54-41(34-16-29-14-30(29)17-34)45(57)53-36(13-24-3-4-24)43-49-22-37(51-43)27-9-5-25(6-10-27)26-7-11-28(12-8-26)38-23-50-44(52-38)40-21-33-20-39(33)56(40)46(58)42(55-48(60)62-2)35-18-31-15-32(31)19-35/h5-12,22-24,29-36,39-42H,3-4,13-21H2,1-2H3,(H,49,51)(H,50,52)(H,53,57)(H,54,59)(H,55,60)/t29-,30+,31-,32+,33-,34?,35?,36+,39-,40+,41?,42?/m1/s1.

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

methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 841.03 g/mol, XLogP of 7.29, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1S)-1-[[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetyl]amino]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 71003778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).