[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C77H94N12O18 — CID 161441060

About [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 161441060) has the molecular formula C77H94N12O18 and a molecular weight of 1475.66 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 161441060
• Molecular Formula: C77H94N12O18
• Molecular Weight: 1475.66 g/mol
• Exact Mass: 1474.68
• IUPAC Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C44H56N8O8.C33H38N4O10/c1-7-50(24-34-48-39-40(52(34)26-44(5,6)59)31-13-10-11-14-32(31)47-41(39)45)43(58)60-25-29-16-18-30(19-17-29)46-42(57)28(4)23-33(53)38(27(2)3)49-35(54)15-9-8-12-22-51-36(55)20-21-37(51)56;1-21(2)31(35-28(39)7-5-4-6-18-36-29(40)16-17-30(36)41)27(38)19-22(3)32(42)34-24-10-8-23(9-11-24)20-46-33(43)47-26-14-12-25(13-15-26)37(44)45/h10-11,13-14,16-21,27-28,38,59H,7-9,12,15,22-26H2,1-6H3,(H2,45,47)(H,46,57)(H,49,54);8-17,21-22,31H,4-7,18-20H2,1-3H3,(H,34,42)(H,35,39)/t28-,38+;22-,31+/m11/s1
• InChIKey: VZGXVPKERIHQOF-DEISMOKNSA-N
• XLogP: 9.73
• TPSA: 410.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1475.66
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 161441060) is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is VZGXVPKERIHQOF-DEISMOKNSA-N. The full InChI is InChI=1S/C44H56N8O8.C33H38N4O10/c1-7-50(24-34-48-39-40(52(34)26-44(5,6)59)31-13-10-11-14-32(31)47-41(39)45)43(58)60-25-29-16-18-30(19-17-29)46-42(57)28(4)23-33(53)38(27(2)3)49-35(54)15-9-8-12-22-51-36(55)20-21-37(51)56;1-21(2)31(35-28(39)7-5-4-6-18-36-29(40)16-17-30(36)41)27(38)19-22(3)32(42)34-24-10-8-23(9-11-24)20-46-33(43)47-26-14-12-25(13-15-26)37(44)45/h10-11,13-14,16-21,27-28,38,59H,7-9,12,15,22-26H2,1-6H3,(H2,45,47)(H,46,57)(H,49,54);8-17,21-22,31H,4-7,18-20H2,1-3H3,(H,34,42)(H,35,39)/t28-,38+;22-,31+/m11/s1.

What are the key properties of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1475.66 g/mol, XLogP of 9.73, 37 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 161441060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).