1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C81H91N7O25 — CID 157155221

IUPAC1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=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(C)=O)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(C)=O)c1ccc(N)cc1
InChIInChI=1S/C41H45N3O12.C27H30N2O9.C13H16N2O4/c1-7-28-17-33(36(47)16-26-10-12-29(13-11-26)34(42)19-37(48)54-24(5)53-23(4)46)32(18-30(28)21-45)31-14-15-35(39(49)43-20-27-8-9-27)44-38(31)40(50)55-25(6)56-41(51)52-22(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;1-8(16)18-9(2)19-13(17)7-12(15)10-3-5-11(14)6-4-10/h7,10-15,17-18,22,24-25,27,42,45H,1,8-9,16,19-21H2,2-6H3,(H,43,49);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);3-6,9,15H,7,14H2,1-2H3/b42-34+;;15-12+
InChIKeyALSNNHUZMOMMOT-WWEYSAMXSA-N
MW1562.64 g/mol
LogP10.99
Rot. Bonds34

About 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 157155221) has the molecular formula C81H91N7O25 and a molecular weight of 1562.64 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID157155221
Molecular FormulaC81H91N7O25
Molecular Weight1562.64 g/mol
Exact Mass1561.61
IUPAC Name1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=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(C)=O)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(C)=O)c1ccc(N)cc1
InChIInChI=1S/C41H45N3O12.C27H30N2O9.C13H16N2O4/c1-7-28-17-33(36(47)16-26-10-12-29(13-11-26)34(42)19-37(48)54-24(5)53-23(4)46)32(18-30(28)21-45)31-14-15-35(39(49)43-20-27-8-9-27)44-38(31)40(50)55-25(6)56-41(51)52-22(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;1-8(16)18-9(2)19-13(17)7-12(15)10-3-5-11(14)6-4-10/h7,10-15,17-18,22,24-25,27,42,45H,1,8-9,16,19-21H2,2-6H3,(H,43,49);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);3-6,9,15H,7,14H2,1-2H3/b42-34+;;15-12+
InChIKeyALSNNHUZMOMMOT-WWEYSAMXSA-N
XLogP10.99
TPSA481.39 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.64
LogP ≤ 510.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

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'}

Analyze 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate with MolForge

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Related Compounds

3-[3-[4-[[2-[6-(Cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoyl]amino]phenyl]-3-iminopropanoyl]oxypropanoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-oxopropanimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetaldehyde
CID 157635904
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 18685280
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
CID 18685325
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
CID 18685326
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
CID 18685328
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoic acid
CID 22625998
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]benzoate
CID 22626032
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoate
CID 22626066
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate
CID 22626270
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(3-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoate
CID 70156892
1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479557
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479649

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 157155221) is 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]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.[H]/N=C(\CC(=O)OC(C)OC(C)=O)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(C)=O)c1ccc(N)cc1.
What is the InChIKey of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is ALSNNHUZMOMMOT-WWEYSAMXSA-N. The full InChI is InChI=1S/C41H45N3O12.C27H30N2O9.C13H16N2O4/c1-7-28-17-33(36(47)16-26-10-12-29(13-11-26)34(42)19-37(48)54-24(5)53-23(4)46)32(18-30(28)21-45)31-14-15-35(39(49)43-20-27-8-9-27)44-38(31)40(50)55-25(6)56-41(51)52-22(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;1-8(16)18-9(2)19-13(17)7-12(15)10-3-5-11(14)6-4-10/h7,10-15,17-18,22,24-25,27,42,45H,1,8-9,16,19-21H2,2-6H3,(H,43,49);5,8-11,14-16,30H,1,6-7,12-13H2,2-4H3,(H,28,31)(H,32,33);3-6,9,15H,7,14H2,1-2H3/b42-34+;;15-12+.
What are the key properties of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 1562.64 g/mol, XLogP of 10.99, 34 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 157155221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).