4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol

C81H103N6O14S2- — CID 158239139

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNS(C)(=O)=O)cc4)c3)CCCC2)cc1.COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCCC2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1c[nH]c(C(=O)O)c1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30N2O4S.C26H27NO4S.C23H20N2O5.C5H11NO.8H2/c1-33-25-14-12-23(13-15-25)27(16-3-4-17-27)26(30)29-24-7-5-6-22(18-24)21-10-8-20(9-11-21)19-28-34(2,31)32;1-31-23-12-10-21(11-13-23)26(16-3-2-4-17-26)25(28)27-22-7-5-6-20(18-22)19-8-14-24(15-9-19)32(29)30;1-13-2-4-16(10-17(13)14-8-18(21(26)27)24-11-14)25-22(28)23(6-7-23)15-3-5-19-20(9-15)30-12-29-19;7-4-5-2-1-3-6-5;;;;;;;;/h5-15,18,28H,3-4,16-17,19H2,1-2H3,(H,29,30);5-15,18H,2-4,16-17H2,1H3,(H,27,28)(H,29,30);2-5,8-11,24H,6-7,12H2,1H3,(H,25,28)(H,26,27);5-7H,1-4H2;8*1H/p-1/t;;;5-;;;;;;;;/m...1......../s1
InChIKeyJBEQAKSORMIJIF-QBRBTCTRSA-M
MW1448.88 g/mol
LogP16.09
Rot. Bonds20

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol (PubChem CID 158239139) has the molecular formula C81H103N6O14S2- and a molecular weight of 1448.88 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
PubChem CID158239139
Molecular FormulaC81H103N6O14S2-
Molecular Weight1448.88 g/mol
Exact Mass1447.70
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNS(C)(=O)=O)cc4)c3)CCCC2)cc1.COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCCC2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1c[nH]c(C(=O)O)c1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30N2O4S.C26H27NO4S.C23H20N2O5.C5H11NO.8H2/c1-33-25-14-12-23(13-15-25)27(16-3-4-17-27)26(30)29-24-7-5-6-22(18-24)21-10-8-20(9-11-21)19-28-34(2,31)32;1-31-23-12-10-21(11-13-23)26(16-3-2-4-17-26)25(28)27-22-7-5-6-20(18-22)19-8-14-24(15-9-19)32(29)30;1-13-2-4-16(10-17(13)14-8-18(21(26)27)24-11-14)25-22(28)23(6-7-23)15-3-5-19-20(9-15)30-12-29-19;7-4-5-2-1-3-6-5;;;;;;;;/h5-15,18,28H,3-4,16-17,19H2,1-2H3,(H,29,30);5-15,18H,2-4,16-17H2,1H3,(H,27,28)(H,29,30);2-5,8-11,24H,6-7,12H2,1H3,(H,25,28)(H,26,27);5-7H,1-4H2;8*1H/p-1/t;;;5-;;;;;;;;/m...1......../s1
InChIKeyJBEQAKSORMIJIF-QBRBTCTRSA-M
XLogP16.09
TPSA295.87 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.88
LogP ≤ 516.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol (CID 158239139) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNS(C)(=O)=O)cc4)c3)CCCC2)cc1.COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCCC2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1c[nH]c(C(=O)O)c1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
The InChIKey is JBEQAKSORMIJIF-QBRBTCTRSA-M. The full InChI is InChI=1S/C27H30N2O4S.C26H27NO4S.C23H20N2O5.C5H11NO.8H2/c1-33-25-14-12-23(13-15-25)27(16-3-4-17-27)26(30)29-24-7-5-6-22(18-24)21-10-8-20(9-11-21)19-28-34(2,31)32;1-31-23-12-10-21(11-13-23)26(16-3-2-4-17-26)25(28)27-22-7-5-6-20(18-22)19-8-14-24(15-9-19)32(29)30;1-13-2-4-16(10-17(13)14-8-18(21(26)27)24-11-14)25-22(28)23(6-7-23)15-3-5-19-20(9-15)30-12-29-19;7-4-5-2-1-3-6-5;;;;;;;;/h5-15,18,28H,3-4,16-17,19H2,1-2H3,(H,29,30);5-15,18H,2-4,16-17H2,1H3,(H,27,28)(H,29,30);2-5,8-11,24H,6-7,12H2,1H3,(H,25,28)(H,26,27);5-7H,1-4H2;8*1H/p-1/t;;;5-;;;;;;;;/m...1......../s1.
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol has a molecular weight of 1448.88 g/mol, XLogP of 16.09, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-1H-pyrrole-2-carboxylic acid;N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 158239139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).