1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

C85H99N7O25 — CID 160986059

About 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (PubChem CID 160986059) has the molecular formula C85H99N7O25 and a molecular weight of 1618.75 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 160986059
• Molecular Formula: C85H99N7O25
• Molecular Weight: 1618.75 g/mol
• Exact Mass: 1617.67
• IUPAC Name: 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1
• InChI: InChI=1S/C43H49N3O12.C27H30N2O9.C15H20N2O4/c1-8-29-18-34(37(48)17-27-11-13-30(14-12-27)35(44)20-38(49)55-25(6)56-41(51)23(2)3)33(19-31(29)22-47)32-15-16-36(40(50)45-21-28-9-10-28)46-39(32)42(52)57-26(7)58-43(53)54-24(4)5;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;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h8,11-16,18-19,23-26,28,44,47H,1,9-10,17,20-22H2,2-7H3,(H,45,50);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);4-7,9-10,17H,8,16H2,1-3H3/b44-35+;;17-13+
• InChIKey: TTZMINSCXMPSOM-CZCIFNKFSA-N
• XLogP: 12.26
• TPSA: 481.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1618.75
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (CID 160986059) is 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1.

What is the InChIKey of 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The InChIKey is TTZMINSCXMPSOM-CZCIFNKFSA-N. The full InChI is InChI=1S/C43H49N3O12.C27H30N2O9.C15H20N2O4/c1-8-29-18-34(37(48)17-27-11-13-30(14-12-27)35(44)20-38(49)55-25(6)56-41(51)23(2)3)33(19-31(29)22-47)32-15-16-36(40(50)45-21-28-9-10-28)46-39(32)42(52)57-26(7)58-43(53)54-24(4)5;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;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h8,11-16,18-19,23-26,28,44,47H,1,9-10,17,20-22H2,2-7H3,(H,45,50);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);4-7,9-10,17H,8,16H2,1-3H3/b44-35+;;17-13+.

What are the key properties of 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate has a molecular weight of 1618.75 g/mol, XLogP of 12.26, 36 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 160986059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).