4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C103H121N13O26 — CID 158113432

About 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 158113432) has the molecular formula C103H121N13O26 and a molecular weight of 1957.17 g/mol. Its IUPAC name is 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• PubChem CID: 158113432
• Molecular Formula: C103H121N13O26
• Molecular Weight: 1957.17 g/mol
• Exact Mass: 1955.85
• IUPAC Name: 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1CO.NC(=NC(=O)OC1CCCCC1)c1ccc(N)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCCCC1.[H]/N=C(\N)c1ccc(N)cc1.[H]/N=C(\NC(=O)OC1CCCCC1)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1
• InChI: InChI=1S/C42H48N4O10.C27H30N2O9.C14H19N3O2.C13H15NO5.C7H9N3/c1-5-28-20-34(36(48)19-26-13-15-29(16-14-26)38(43)46-41(51)56-31-9-7-6-8-10-31)33(21-30(28)23-47)32-17-18-35(39(49)44-22-27-11-12-27)45-37(32)40(50)54-25(4)55-42(52)53-24(2)3;1-5-17-10-21(25(32)33)20(11-18(17)13-30)19-8-9-22(24(31)28-12-16-6-7-16)29-23(19)26(34)37-15(4)38-27(35)36-14(2)3;15-11-8-6-10(7-9-11)13(16)17-14(18)19-12-4-2-1-3-5-12;15-13(18-11-4-2-1-3-5-11)19-12-8-6-10(7-9-12)14(16)17;8-6-3-1-5(2-4-6)7(9)10/h5,13-18,20-21,24-25,27,31,47H,1,6-12,19,22-23H2,2-4H3,(H,44,49)(H2,43,46,51);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);6-9,12H,1-5,15H2,(H2,16,17,18);6-9,11H,1-5H2;1-4H,8H2,(H3,9,10)
• InChIKey: FQSHHEFVTRGXQE-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 609.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.17
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The IUPAC name of 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 158113432) is 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

What is the SMILES notation for 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The canonical SMILES for 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1CO.NC(=NC(=O)OC1CCCCC1)c1ccc(N)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCCCC1.[H]/N=C(\N)c1ccc(N)cc1.[H]/N=C(\NC(=O)OC1CCCCC1)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1.

What is the InChIKey of 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The InChIKey is FQSHHEFVTRGXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O10.C27H30N2O9.C14H19N3O2.C13H15NO5.C7H9N3/c1-5-28-20-34(36(48)19-26-13-15-29(16-14-26)38(43)46-41(51)56-31-9-7-6-8-10-31)33(21-30(28)23-47)32-17-18-35(39(49)44-22-27-11-12-27)45-37(32)40(50)54-25(4)55-42(52)53-24(2)3;1-5-17-10-21(25(32)33)20(11-18(17)13-30)19-8-9-22(24(31)28-12-16-6-7-16)29-23(19)26(34)37-15(4)38-27(35)36-14(2)3;15-11-8-6-10(7-9-11)13(16)17-14(18)19-12-4-2-1-3-5-12;15-13(18-11-4-2-1-3-5-11)19-12-8-6-10(7-9-12)14(16)17;8-6-3-1-5(2-4-6)7(9)10/h5,13-18,20-21,24-25,27,31,47H,1,6-12,19,22-23H2,2-4H3,(H,44,49)(H2,43,46,51);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);6-9,12H,1-5,15H2,(H2,16,17,18);6-9,11H,1-5H2;1-4H,8H2,(H3,9,10).

What are the key properties of 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 1957.17 g/mol, XLogP of 17.12, 32 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzenecarboximidamide;cyclohexyl N-[amino-(4-aminophenyl)methylidene]carbamate;cyclohexyl (4-nitrophenyl) carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-(N-cyclohexyloxycarbonylcarbamimidoyl)phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 158113432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).