sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide

C70H89N8NaO13 — CID 157377881

IUPACsodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide
SMILESCCN(c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)OC(C)(C)C)C1.CCOC(=O)c1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCN(C(=O)OC(C)(C)C)C3)c2)cc1.[Na+].[OH-]
InChIInChI=1S/C36H46N4O6.C34H42N4O6.Na.H2O/c1-9-40(28-15-16-39(21-28)35(44)46-36(6,7)8)31-19-27(25-11-13-26(14-12-25)34(43)45-10-2)18-29(24(31)5)32(41)37-20-30-22(3)17-23(4)38-33(30)42;1-8-38(26-13-14-37(19-26)33(43)44-34(5,6)7)29-17-25(23-9-11-24(12-10-23)32(41)42)16-27(22(29)4)30(39)35-18-28-20(2)15-21(3)36-31(28)40;;/h11-14,17-19,28H,9-10,15-16,20-21H2,1-8H3,(H,37,41)(H,38,42);9-12,15-17,26H,8,13-14,18-19H2,1-7H3,(H,35,39)(H,36,40)(H,41,42);;1H2/q;;+1;/p-1
InChIKeyBKNHQOARAMXKNA-UHFFFAOYSA-M
MW1273.51 g/mol
LogP8.17
Rot. Bonds17

About sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide

sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide (PubChem CID 157377881) has the molecular formula C70H89N8NaO13 and a molecular weight of 1273.51 g/mol. Its IUPAC name is sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide
PubChem CID157377881
Molecular FormulaC70H89N8NaO13
Molecular Weight1273.51 g/mol
Exact Mass1272.64
IUPAC Namesodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide
SMILESCCN(c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)OC(C)(C)C)C1.CCOC(=O)c1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCN(C(=O)OC(C)(C)C)C3)c2)cc1.[Na+].[OH-]
InChIInChI=1S/C36H46N4O6.C34H42N4O6.Na.H2O/c1-9-40(28-15-16-39(21-28)35(44)46-36(6,7)8)31-19-27(25-11-13-26(14-12-25)34(43)45-10-2)18-29(24(31)5)32(41)37-20-30-22(3)17-23(4)38-33(30)42;1-8-38(26-13-14-37(19-26)33(43)44-34(5,6)7)29-17-25(23-9-11-24(12-10-23)32(41)42)16-27(22(29)4)30(39)35-18-28-20(2)15-21(3)36-31(28)40;;/h11-14,17-19,28H,9-10,15-16,20-21H2,1-8H3,(H,37,41)(H,38,42);9-12,15-17,26H,8,13-14,18-19H2,1-7H3,(H,35,39)(H,36,40)(H,41,42);;1H2/q;;+1;/p-1
InChIKeyBKNHQOARAMXKNA-UHFFFAOYSA-M
XLogP8.17
TPSA283.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.51
LogP ≤ 58.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide?
The IUPAC name of sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide (CID 157377881) is sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide.
What is the SMILES notation for sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide?
The canonical SMILES for sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide is CCN(c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)OC(C)(C)C)C1.CCOC(=O)c1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCN(C(=O)OC(C)(C)C)C3)c2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide?
The InChIKey is BKNHQOARAMXKNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H46N4O6.C34H42N4O6.Na.H2O/c1-9-40(28-15-16-39(21-28)35(44)46-36(6,7)8)31-19-27(25-11-13-26(14-12-25)34(43)45-10-2)18-29(24(31)5)32(41)37-20-30-22(3)17-23(4)38-33(30)42;1-8-38(26-13-14-37(19-26)33(43)44-34(5,6)7)29-17-25(23-9-11-24(12-10-23)32(41)42)16-27(22(29)4)30(39)35-18-28-20(2)15-21(3)36-31(28)40;;/h11-14,17-19,28H,9-10,15-16,20-21H2,1-8H3,(H,37,41)(H,38,42);9-12,15-17,26H,8,13-14,18-19H2,1-7H3,(H,35,39)(H,36,40)(H,41,42);;1H2/q;;+1;/p-1.
What are the key properties of sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide?
sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide has a molecular weight of 1273.51 g/mol, XLogP of 8.17, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide is sourced from PubChem (CID 157377881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).