[(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate

C85H78N16O13 — CID 172951301

About [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate

[(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate (PubChem CID 172951301) has the molecular formula C85H78N16O13 and a molecular weight of 1531.66 g/mol. Its IUPAC name is [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate
• PubChem CID: 172951301
• Molecular Formula: C85H78N16O13
• Molecular Weight: 1531.66 g/mol
• Exact Mass: 1530.59
• IUPAC Name: [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate
• SMILES: Cc1ccc(/C(=N/OC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc(CC(=O)c5cc(CC(=O)[C@@H](CCNC(=O)c6cc(NC(=O)c7ccc8nc(-c9cc(NC(=O)c%10nccn%10C)cn9C)[nH]c8c7)cn6C)NC(=O)OCC6c7ccccc7-c7ccccc76)cn5C)cn4C)cn3C)cn2C)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C85H78N16O13/c1-49-17-19-54(20-18-49)78(55-21-24-59(25-22-55)101(111)112)93-114-84(109)73-34-53(45-98(73)6)38-77(105)70-33-52(44-97(70)5)37-76(104)69-32-51(43-96(69)4)36-75(103)68-31-50(42-95(68)3)35-74(102)66(92-85(110)113-48-64-62-15-11-9-13-60(62)61-14-10-12-16-63(61)64)27-28-87-82(107)72-41-58(47-100(72)8)88-81(106)56-23-26-65-67(39-56)91-79(90-65)71-40-57(46-99(71)7)89-83(108)80-86-29-30-94(80)2/h9-26,29-34,39-47,64,66H,27-28,35-38,48H2,1-8H3,(H,87,107)(H,88,106)(H,89,108)(H,90,91)(H,92,110)/b93-78-/t66-/m1/s1
• InChIKey: RFPGLELRXSGPFF-SGWGDFRKSA-N
• XLogP: 11.44
• TPSA: 351.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.66
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate?

The IUPAC name of [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate (CID 172951301) is [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate?

The canonical SMILES for [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate is Cc1ccc(/C(=N/OC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc(CC(=O)c5cc(CC(=O)[C@@H](CCNC(=O)c6cc(NC(=O)c7ccc8nc(-c9cc(NC(=O)c%10nccn%10C)cn9C)[nH]c8c7)cn6C)NC(=O)OCC6c7ccccc7-c7ccccc76)cn5C)cn4C)cn3C)cn2C)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate?

The InChIKey is RFPGLELRXSGPFF-SGWGDFRKSA-N. The full InChI is InChI=1S/C85H78N16O13/c1-49-17-19-54(20-18-49)78(55-21-24-59(25-22-55)101(111)112)93-114-84(109)73-34-53(45-98(73)6)38-77(105)70-33-52(44-97(70)5)37-76(104)69-32-51(43-96(69)4)36-75(103)68-31-50(42-95(68)3)35-74(102)66(92-85(110)113-48-64-62-15-11-9-13-60(62)61-14-10-12-16-63(61)64)27-28-87-82(107)72-41-58(47-100(72)8)88-81(106)56-23-26-65-67(39-56)91-79(90-65)71-40-57(46-99(71)7)89-83(108)80-86-29-30-94(80)2/h9-26,29-34,39-47,64,66H,27-28,35-38,48H2,1-8H3,(H,87,107)(H,88,106)(H,89,108)(H,90,91)(H,92,110)/b93-78-/t66-/m1/s1.

What are the key properties of [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate?

[(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 1531.66 g/mol, XLogP of 11.44, 29 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 4-[2-[4-[2-[4-[2-[4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-methyl-4-[[2-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-oxopentyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 172951301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).