[(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C48H51Cl2N9O8 — CID 122420776

About [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 122420776) has the molecular formula C48H51Cl2N9O8 and a molecular weight of 952.90 g/mol. Its IUPAC name is [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 122420776
• Molecular Formula: C48H51Cl2N9O8
• Molecular Weight: 952.90 g/mol
• Exact Mass: 951.32
• IUPAC Name: [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc4nc(-c5nc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)O)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C1CCOCC1
• InChI: InChI=1S/C48H51Cl2N9O8/c1-65-48(64)55-39(26-12-16-67-17-13-26)46(61)59-34-20-29(34)21-35(59)43-52-37(41(49)56-43)24-4-2-23(3-5-24)27-6-8-31-28(18-27)7-9-32(51-31)40-42(50)57-44(53-40)36-22-30-19-33(30)58(36)45(60)38(54-47(62)63)25-10-14-66-15-11-25/h2-9,18,25-26,29-30,33-36,38-39,54H,10-17,19-22H2,1H3,(H,52,56)(H,53,57)(H,55,64)(H,62,63)/t29?,30?,33-,34-,35+,36+,38+,39+/m1/s1
• InChIKey: FZIOVSIOBUZOFE-GQKRAJMWSA-N
• XLogP: 7.53
• TPSA: 216.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.90
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 122420776) is [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-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 [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc4nc(-c5nc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)O)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C1CCOCC1.

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

The InChIKey is FZIOVSIOBUZOFE-GQKRAJMWSA-N. The full InChI is InChI=1S/C48H51Cl2N9O8/c1-65-48(64)55-39(26-12-16-67-17-13-26)46(61)59-34-20-29(34)21-35(59)43-52-37(41(49)56-43)24-4-2-23(3-5-24)27-6-8-31-28(18-27)7-9-32(51-31)40-42(50)57-44(53-40)36-22-30-19-33(30)58(36)45(60)38(54-47(62)63)25-10-14-66-15-11-25/h2-9,18,25-26,29-30,33-36,38-39,54H,10-17,19-22H2,1H3,(H,52,56)(H,53,57)(H,55,64)(H,62,63)/t29?,30?,33-,34-,35+,36+,38+,39+/m1/s1.

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

[(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-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 952.90 g/mol, XLogP of 7.53, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-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 122420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).