[2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C49H54N8O8 — CID 135314884

About [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 135314884) has the molecular formula C49H54N8O8 and a molecular weight of 883.02 g/mol. Its IUPAC name is [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 135314884
• Molecular Formula: C49H54N8O8
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.41
• IUPAC Name: [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cccc3c(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)cc4)cccc23)[nH]1)C1CCOCC1
• InChI: InChI=1S/C49H54N8O8/c1-63-49(62)55-43(29-14-18-65-19-15-29)47(59)57-39-21-31(39)23-41(57)45-51-25-37(53-45)35-7-3-5-33-32(4-2-6-34(33)35)26-8-10-27(11-9-26)36-24-50-44(52-36)40-22-30-20-38(30)56(40)46(58)42(54-48(60)61)28-12-16-64-17-13-28/h2-11,24-25,28-31,38-43,54H,12-23H2,1H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t30-,31-,38-,39-,40+,41+,42?,43?/m1/s1
• InChIKey: DBIYTGCBSNQNPT-QHFGYZDXSA-N
• XLogP: 6.82
• TPSA: 204.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 135314884) is [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

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

The canonical SMILES for [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cccc3c(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)cc4)cccc23)[nH]1)C1CCOCC1.

What is the InChIKey of [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is DBIYTGCBSNQNPT-QHFGYZDXSA-N. The full InChI is InChI=1S/C49H54N8O8/c1-63-49(62)55-43(29-14-18-65-19-15-29)47(59)57-39-21-31(39)23-41(57)45-51-25-37(53-45)35-7-3-5-33-32(4-2-6-34(33)35)26-8-10-27(11-9-26)36-24-50-44(52-36)40-22-30-20-38(30)56(40)46(58)42(54-48(60)61)28-12-16-64-17-13-28/h2-11,24-25,28-31,38-43,54H,12-23H2,1H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t30-,31-,38-,39-,40+,41+,42?,43?/m1/s1.

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

[2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 883.02 g/mol, XLogP of 6.82, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 135314884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).