3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C60H66N4O17S2 — CID 157098670

IUPAC3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(OCC#Cc2ccc(CC(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1.COC(=O)C(CC#CC1=CCC(CC(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)(C(=O)[C@@H]2CCCN2)C=C1)C(=O)OC
InChIInChI=1S/C31H32N2O8S.C29H34N2O9S/c1-4-40-31(37)25-13-15-26(16-14-25)41-19-5-6-23-9-11-24(12-10-23)20-28(30(35)36)32-29(34)21-33(3)42(38,39)27-17-7-22(2)8-18-27;1-19-9-11-21(12-10-19)41(37,38)31-24(26(33)34)18-29(25(32)23-8-5-17-30-23)15-13-20(14-16-29)6-4-7-22(27(35)39-2)28(36)40-3/h7-18,28H,4,19-21H2,1-3H3,(H,32,34)(H,35,36);9-15,22-24,30-31H,5,7-8,16-18H2,1-3H3,(H,33,34)/t;23-,24?,29?/m.0/s1
InChIKeyAFMVRTGSCZPQIT-NZKAEKAISA-N
MW1179.33 g/mol
LogP4.70
Rot. Bonds23

About 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 157098670) has the molecular formula C60H66N4O17S2 and a molecular weight of 1179.33 g/mol. Its IUPAC name is 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID157098670
Molecular FormulaC60H66N4O17S2
Molecular Weight1179.33 g/mol
Exact Mass1178.39
IUPAC Name3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(OCC#Cc2ccc(CC(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1.COC(=O)C(CC#CC1=CCC(CC(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)(C(=O)[C@@H]2CCCN2)C=C1)C(=O)OC
InChIInChI=1S/C31H32N2O8S.C29H34N2O9S/c1-4-40-31(37)25-13-15-26(16-14-25)41-19-5-6-23-9-11-24(12-10-23)20-28(30(35)36)32-29(34)21-33(3)42(38,39)27-17-7-22(2)8-18-27;1-19-9-11-21(12-10-19)41(37,38)31-24(26(33)34)18-29(25(32)23-8-5-17-30-23)15-13-20(14-16-29)6-4-7-22(27(35)39-2)28(36)40-3/h7-18,28H,4,19-21H2,1-3H3,(H,32,34)(H,35,36);9-15,22-24,30-31H,5,7-8,16-18H2,1-3H3,(H,33,34)/t;23-,24?,29?/m.0/s1
InChIKeyAFMVRTGSCZPQIT-NZKAEKAISA-N
XLogP4.70
TPSA304.48 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.33
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 157098670) is 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is CCOC(=O)c1ccc(OCC#Cc2ccc(CC(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1.COC(=O)C(CC#CC1=CCC(CC(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)(C(=O)[C@@H]2CCCN2)C=C1)C(=O)OC.
What is the InChIKey of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is AFMVRTGSCZPQIT-NZKAEKAISA-N. The full InChI is InChI=1S/C31H32N2O8S.C29H34N2O9S/c1-4-40-31(37)25-13-15-26(16-14-25)41-19-5-6-23-9-11-24(12-10-23)20-28(30(35)36)32-29(34)21-33(3)42(38,39)27-17-7-22(2)8-18-27;1-19-9-11-21(12-10-19)41(37,38)31-24(26(33)34)18-29(25(32)23-8-5-17-30-23)15-13-20(14-16-29)6-4-7-22(27(35)39-2)28(36)40-3/h7-18,28H,4,19-21H2,1-3H3,(H,32,34)(H,35,36);9-15,22-24,30-31H,5,7-8,16-18H2,1-3H3,(H,33,34)/t;23-,24?,29?/m.0/s1.
What are the key properties of 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1179.33 g/mol, XLogP of 4.70, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 157098670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).