2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride

C97H115Cl2N13O24 — CID 161158278

IUPAC2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride
SMILESCN(C)CCO.CN(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.[H]/N=C(\NC(=O)OCCN(C)C)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C40H47N5O8.C35H38N4O6.C11H14N2O5.C7H4ClNO4.C4H11NO.ClH/c1-8-28-21-32(34(46)20-26-11-13-29(14-12-26)36(41)44-40(50)51-18-17-45(6)7)31(19-24(28)4)30-15-16-33(37(47)42-22-27-9-10-27)43-35(30)39(49)53-25(5)52-38(48)23(2)3;1-6-24-17-28(30(40)16-22-9-11-25(12-10-22)32(36)37)27(15-20(24)4)26-13-14-29(33(41)38-18-23-7-8-23)39-31(26)35(43)45-21(5)44-34(42)19(2)3;1-12(2)7-8-17-11(14)18-10-5-3-9(4-6-10)13(15)16;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6;/h8,11-16,19,21,23,25,27H,1,9-10,17-18,20,22H2,2-7H3,(H,42,47)(H2,41,44,50);6,9-15,17,19,21,23H,1,7-8,16,18H2,2-5H3,(H3,36,37)(H,38,41);3-6H,7-8H2,1-2H3;1-4H;6H,3-4H2,1-2H3;1H
InChIKeyRXSOYOQAOFLSLK-UHFFFAOYSA-N
MW1917.96 g/mol
LogP14.80
Rot. Bonds38

About 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride

2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride (PubChem CID 161158278) has the molecular formula C97H115Cl2N13O24 and a molecular weight of 1917.96 g/mol. Its IUPAC name is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride
PubChem CID161158278
Molecular FormulaC97H115Cl2N13O24
Molecular Weight1917.96 g/mol
Exact Mass1915.76
IUPAC Name2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride
SMILESCN(C)CCO.CN(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.[H]/N=C(\NC(=O)OCCN(C)C)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C40H47N5O8.C35H38N4O6.C11H14N2O5.C7H4ClNO4.C4H11NO.ClH/c1-8-28-21-32(34(46)20-26-11-13-29(14-12-26)36(41)44-40(50)51-18-17-45(6)7)31(19-24(28)4)30-15-16-33(37(47)42-22-27-9-10-27)43-35(30)39(49)53-25(5)52-38(48)23(2)3;1-6-24-17-28(30(40)16-22-9-11-25(12-10-22)32(36)37)27(15-20(24)4)26-13-14-29(33(41)38-18-23-7-8-23)39-31(26)35(43)45-21(5)44-34(42)19(2)3;1-12(2)7-8-17-11(14)18-10-5-3-9(4-6-10)13(15)16;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6;/h8,11-16,19,21,23,25,27H,1,9-10,17-18,20,22H2,2-7H3,(H,42,47)(H2,41,44,50);6,9-15,17,19,21,23H,1,7-8,16,18H2,2-5H3,(H3,36,37)(H,38,41);3-6H,7-8H2,1-2H3;1-4H;6H,3-4H2,1-2H3;1H
InChIKeyRXSOYOQAOFLSLK-UHFFFAOYSA-N
XLogP14.80
TPSA513.43 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms136
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.96
LogP ≤ 514.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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'}

Analyze 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride (CID 161158278) is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride is CN(C)CCO.CN(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.[H]/N=C(\NC(=O)OCCN(C)C)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride?
The InChIKey is RXSOYOQAOFLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O8.C35H38N4O6.C11H14N2O5.C7H4ClNO4.C4H11NO.ClH/c1-8-28-21-32(34(46)20-26-11-13-29(14-12-26)36(41)44-40(50)51-18-17-45(6)7)31(19-24(28)4)30-15-16-33(37(47)42-22-27-9-10-27)43-35(30)39(49)53-25(5)52-38(48)23(2)3;1-6-24-17-28(30(40)16-22-9-11-25(12-10-22)32(36)37)27(15-20(24)4)26-13-14-29(33(41)38-18-23-7-8-23)39-31(26)35(43)45-21(5)44-34(42)19(2)3;1-12(2)7-8-17-11(14)18-10-5-3-9(4-6-10)13(15)16;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6;/h8,11-16,19,21,23,25,27H,1,9-10,17-18,20,22H2,2-7H3,(H,42,47)(H2,41,44,50);6,9-15,17,19,21,23H,1,7-8,16,18H2,2-5H3,(H3,36,37)(H,38,41);3-6H,7-8H2,1-2H3;1-4H;6H,3-4H2,1-2H3;1H.
What are the key properties of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride?
2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride has a molecular weight of 1917.96 g/mol, XLogP of 14.80, 38 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride is sourced from PubChem (CID 161158278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).