sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride

C132H158Cl2N15NaO33 — CID 157368085

About sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride

sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride (PubChem CID 157368085) has the molecular formula C132H158Cl2N15NaO33 and a molecular weight of 2576.68 g/mol. Its IUPAC name is sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride
• PubChem CID: 157368085
• Molecular Formula: C132H158Cl2N15NaO33
• Molecular Weight: 2576.68 g/mol
• Exact Mass: 2574.04
• IUPAC Name: sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC.CCOC(=O)Cl.Cl.[H]/N=C(\CC(=O)OCC)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)C(C)C)cc1.[H]/N=C(\CC(=O)OCC)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)C)cc1.[H]/N=C(\CC(=O)OCC)c1ccc(N)cc1.[H]/N=C(\N)c1ccc(N)cc1.[Na+].[OH-]
• InChI: InChI=1S/C40H45N3O9.C39H44N4O9.C32H39N3O10.C11H14N2O2.C7H9N3.C3H5ClO2.ClH.Na.H2O/c1-7-27-18-31(34(44)17-25-11-13-28(14-12-25)32(41)20-36(45)50-8-2)30(19-35(27)49-6)29-15-16-33(38(46)42-21-26-9-10-26)43-37(29)40(48)52-22-51-39(47)24(5)23(3)4;1-6-25-17-29(32(44)16-23-10-12-26(13-11-23)30(40)19-34(45)50-7-2)28(18-33(25)49-5)27-14-15-31(37(46)42-20-24-8-9-24)43-36(27)39(48)52-21-51-38(47)35(41)22(3)4;1-8-19-13-22(28(37)38)21(14-24(19)42-7)20-11-12-23(27(36)33-15-18-9-10-18)34-26(20)30(40)44-16-43-29(39)25(17(2)3)35-31(41)45-32(4,5)6;1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;8-6-3-1-5(2-4-6)7(9)10;1-2-6-3(4)5;;;/h7,11-16,18-19,23-24,26,41H,1,8-10,17,20-22H2,2-6H3,(H,42,46);6,10-15,17-18,22,24,35,40H,1,7-9,16,19-21,41H2,2-5H3,(H,42,46);8,11-14,17-18,25H,1,9-10,15-16H2,2-7H3,(H,33,36)(H,35,41)(H,37,38);3-6,13H,2,7,12H2,1H3;1-4H,8H2,(H3,9,10);2H2,1H3;1H;;1H2/q;;;;;;;+1;/p-1/b41-32+;40-30+;;13-10+;;;;;/t24-;35-;25-;;;;;;/m000....../s1
• InChIKey: GJRSHZUAYJRTKY-KBAPVOPRSA-M
• XLogP: 16.38
• TPSA: 755.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 42
• Rotatable Bonds: 55
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2576.68
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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 sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride?

The IUPAC name of sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride (CID 157368085) is sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride?

The canonical SMILES for sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC.CCOC(=O)Cl.Cl.[H]/N=C(\CC(=O)OCC)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)C(C)C)cc1.[H]/N=C(\CC(=O)OCC)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)C)cc1.[H]/N=C(\CC(=O)OCC)c1ccc(N)cc1.[H]/N=C(\N)c1ccc(N)cc1.[Na+].[OH-].

What is the InChIKey of sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride?

The InChIKey is GJRSHZUAYJRTKY-KBAPVOPRSA-M. The full InChI is InChI=1S/C40H45N3O9.C39H44N4O9.C32H39N3O10.C11H14N2O2.C7H9N3.C3H5ClO2.ClH.Na.H2O/c1-7-27-18-31(34(44)17-25-11-13-28(14-12-25)32(41)20-36(45)50-8-2)30(19-35(27)49-6)29-15-16-33(38(46)42-21-26-9-10-26)43-37(29)40(48)52-22-51-39(47)24(5)23(3)4;1-6-25-17-29(32(44)16-23-10-12-26(13-11-23)30(40)19-34(45)50-7-2)28(18-33(25)49-5)27-14-15-31(37(46)42-20-24-8-9-24)43-36(27)39(48)52-21-51-38(47)35(41)22(3)4;1-8-19-13-22(28(37)38)21(14-24(19)42-7)20-11-12-23(27(36)33-15-18-9-10-18)34-26(20)30(40)44-16-43-29(39)25(17(2)3)35-31(41)45-32(4,5)6;1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;8-6-3-1-5(2-4-6)7(9)10;1-2-6-3(4)5;;;/h7,11-16,18-19,23-24,26,41H,1,8-10,17,20-22H2,2-6H3,(H,42,46);6,10-15,17-18,22,24,35,40H,1,7-9,16,19-21,41H2,2-5H3,(H,42,46);8,11-14,17-18,25H,1,9-10,15-16H2,2-7H3,(H,33,36)(H,35,41)(H,37,38);3-6,13H,2,7,12H2,1H3;1-4H,8H2,(H3,9,10);2H2,1H3;1H;;1H2/q;;;;;;;+1;/p-1/b41-32+;40-30+;;13-10+;;;;;/t24-;35-;25-;;;;;;/m000....../s1.

What are the key properties of sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride?

sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride has a molecular weight of 2576.68 g/mol, XLogP of 16.38, 55 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-aminobenzenecarboximidamide;[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;[(2S)-2,3-dimethylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-ethoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate;ethyl 3-(4-aminophenyl)-3-iminopropanoate;ethyl carbonochloridate;hydroxide;hydrochloride is sourced from PubChem (CID 157368085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).