carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

C156H199ClN18O34 — CID 158583046

About carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (PubChem CID 158583046) has the molecular formula C156H199ClN18O34 and a molecular weight of 2905.85 g/mol. Its IUPAC name is carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 158583046
• Molecular Formula: C156H199ClN18O34
• Molecular Weight: 2905.85 g/mol
• Exact Mass: 2903.41
• IUPAC Name: carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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)OC(C)OC(=O)NC(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)OC(C)OC(=O)NC(C)C)cc1CO.CC(C)NC(=O)OC(C)Cl.O=C=O.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)NC(C)C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(N)cc1
• InChI: InChI=1S/C43H52N4O9.C27H31N3O8.C27H31N3O7.C20H20N2O3.C17H31N3O.C15H22N2O2.C6H12ClNO2.CO2/c1-6-8-9-10-19-54-39(50)23-36(44)31-15-13-28(14-16-31)20-38(49)35-21-30(7-2)32(25-48)22-34(35)33-17-18-37(41(51)45-24-29-11-12-29)47-40(33)42(52)55-27(5)56-43(53)46-26(3)4;1-5-17-10-21(25(33)34)20(11-18(17)13-31)19-8-9-22(24(32)28-12-16-6-7-16)30-23(19)26(35)37-15(4)38-27(36)29-14(2)3;1-5-18-10-20(14-32)22(11-19(18)13-31)21-8-9-23(25(33)28-12-17-6-7-17)30-24(21)26(34)36-16(4)37-27(35)29-15(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)8-6(9)10-5(3)7;2-1-3/h7,13-18,21-22,26-27,29,44,48H,2,6,8-12,19-20,23-25H2,1,3-5H3,(H,45,51)(H,46,53);5,8-11,14-16,31H,1,6-7,12-13H2,2-4H3,(H,28,32)(H,29,36)(H,33,34);5,8-11,14-17,31H,1,6-7,12-13H2,2-4H3,(H,28,33)(H,29,35);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;4-5H,1-3H3,(H,8,9);/b44-36+;;;;;17-14+
• InChIKey: HTMHGGXDOCZHLU-WVQRVSHWSA-N
• XLogP: 23.84
• TPSA: 766.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 62
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2905.85
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

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;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (CID 158583046) is carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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)OC(C)OC(=O)NC(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)OC(C)OC(=O)NC(C)C)cc1CO.CC(C)NC(=O)OC(C)Cl.O=C=O.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)NC(C)C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(N)cc1.

What is the InChIKey of carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is HTMHGGXDOCZHLU-WVQRVSHWSA-N. The full InChI is InChI=1S/C43H52N4O9.C27H31N3O8.C27H31N3O7.C20H20N2O3.C17H31N3O.C15H22N2O2.C6H12ClNO2.CO2/c1-6-8-9-10-19-54-39(50)23-36(44)31-15-13-28(14-16-31)20-38(49)35-21-30(7-2)32(25-48)22-34(35)33-17-18-37(41(51)45-24-29-11-12-29)47-40(33)42(52)55-27(5)56-43(53)46-26(3)4;1-5-17-10-21(25(33)34)20(11-18(17)13-31)19-8-9-22(24(32)28-12-16-6-7-16)30-23(19)26(35)37-15(4)38-27(36)29-14(2)3;1-5-18-10-20(14-32)22(11-19(18)13-31)21-8-9-23(25(33)28-12-17-6-7-17)30-24(21)26(34)36-16(4)37-27(35)29-15(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)8-6(9)10-5(3)7;2-1-3/h7,13-18,21-22,26-27,29,44,48H,2,6,8-12,19-20,23-25H2,1,3-5H3,(H,45,51)(H,46,53);5,8-11,14-16,31H,1,6-7,12-13H2,2-4H3,(H,28,32)(H,29,36)(H,33,34);5,8-11,14-17,31H,1,6-7,12-13H2,2-4H3,(H,28,33)(H,29,35);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;4-5H,1-3H3,(H,8,9);/b44-36+;;;;;17-14+;;.

What are the key properties of carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?

carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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 2905.85 g/mol, XLogP of 23.84, 62 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1-chloroethyl N-propan-2-ylcarbamate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(propan-2-ylcarbamoyloxy)ethoxycarbonyl]-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;1-(propan-2-ylcarbamoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-(propan-2-ylcarbamoyloxy)ethyl 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 158583046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).