carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

C152H187ClN14O38 — CID 157193688

About carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (PubChem CID 157193688) has the molecular formula C152H187ClN14O38 and a molecular weight of 2853.68 g/mol. Its IUPAC name is carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 157193688
• Molecular Formula: C152H187ClN14O38
• Molecular Weight: 2853.68 g/mol
• Exact Mass: 2851.28
• IUPAC Name: carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
• SMILES: C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)OC(C)C)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)OC(C)C)cc1CO.CC(C)OC(=O)OCCl.O=C=O.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)OC(C)C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(N)cc1
• InChI: InChI=1S/C42H49N3O10.C26H28N2O9.C26H28N2O8.C20H20N2O3.C17H31N3O.C15H22N2O2.C5H9ClO3.CO2/c1-5-7-8-9-18-52-38(48)22-35(43)30-14-12-27(13-15-30)19-37(47)34-20-29(6-2)31(24-46)21-33(34)32-16-17-36(40(49)44-23-28-10-11-28)45-39(32)41(50)53-25-54-42(51)55-26(3)4;1-4-16-9-20(24(31)32)19(10-17(16)12-29)18-7-8-21(23(30)27-11-15-5-6-15)28-22(18)25(33)35-13-36-26(34)37-14(2)3;1-4-17-9-19(13-30)21(10-18(17)12-29)20-7-8-22(24(31)27-11-16-5-6-16)28-23(20)25(32)34-14-35-26(33)36-15(2)3;1-2-14-7-17(12-24)18(8-16(14)11-23)15-5-6-19(21-10-15)20(25)22-9-13-3-4-13;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-2-3-4-5-10-19-15(18)11-14(17)12-6-8-13(16)9-7-12;1-4(2)9-5(7)8-3-6;2-1-3/h6,12-17,20-21,26,28,43,46H,2,5,7-11,18-19,22-25H2,1,3-4H3,(H,44,49);4,7-10,14-15,29H,1,5-6,11-13H2,2-3H3,(H,27,30)(H,31,32);4,7-10,13,15-16,29H,1,5-6,11-12,14H2,2-3H3,(H,27,31);2,5-8,10,12-13,23H,1,3-4,9,11H2,(H,22,25);15-16H,1-14H2,(H,18,19);6-9,17H,2-5,10-11,16H2,1H3;4H,3H2,1-2H3;/b43-35+;;;;;17-14+
• InChIKey: APZMGNFIEFFHQT-LJLLWYNZSA-N
• XLogP: 23.99
• TPSA: 755.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 62
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2853.68
LogP ≤ 5	23.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?

The IUPAC name of carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (CID 157193688) is carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?

The canonical SMILES for carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)OC(C)C)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)OC(C)C)cc1CO.CC(C)OC(=O)OCCl.O=C=O.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)OC(C)C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(N)cc1.

What is the InChIKey of carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is APZMGNFIEFFHQT-LJLLWYNZSA-N. The full InChI is InChI=1S/C42H49N3O10.C26H28N2O9.C26H28N2O8.C20H20N2O3.C17H31N3O.C15H22N2O2.C5H9ClO3.CO2/c1-5-7-8-9-18-52-38(48)22-35(43)30-14-12-27(13-15-30)19-37(47)34-20-29(6-2)31(24-46)21-33(34)32-16-17-36(40(49)44-23-28-10-11-28)45-39(32)41(50)53-25-54-42(51)55-26(3)4;1-4-16-9-20(24(31)32)19(10-17(16)12-29)18-7-8-21(23(30)27-11-15-5-6-15)28-22(18)25(33)35-13-36-26(34)37-14(2)3;1-4-17-9-19(13-30)21(10-18(17)12-29)20-7-8-22(24(31)27-11-16-5-6-16)28-23(20)25(32)34-14-35-26(33)36-15(2)3;1-2-14-7-17(12-24)18(8-16(14)11-23)15-5-6-19(21-10-15)20(25)22-9-13-3-4-13;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-2-3-4-5-10-19-15(18)11-14(17)12-6-8-13(16)9-7-12;1-4(2)9-5(7)8-3-6;2-1-3/h6,12-17,20-21,26,28,43,46H,2,5,7-11,18-19,22-25H2,1,3-4H3,(H,44,49);4,7-10,14-15,29H,1,5-6,11-13H2,2-3H3,(H,27,30)(H,31,32);4,7-10,13,15-16,29H,1,5-6,11-12,14H2,2-3H3,(H,27,31);2,5-8,10,12-13,23H,1,3-4,9,11H2,(H,22,25);15-16H,1-14H2,(H,18,19);6-9,17H,2-5,10-11,16H2,1H3;4H,3H2,1-2H3;/b43-35+;;;;;17-14+;;.

What are the key properties of carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?

carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 2853.68 g/mol, XLogP of 23.99, 62 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;chloromethyl propan-2-yl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(propan-2-yloxycarbonyloxymethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexyl 3-(4-aminophenyl)-3-iminopropanoate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yloxycarbonyloxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 157193688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).