methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate

C96H101N13O12S3 — CID 91219810

IUPACmethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3ccccn3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3cccnc3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3ccncc3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C24H26N4O3.3C24H25N3O3S/c1-16(25)20-6-4-5-18(13-20)14-22(24(30)31-3)17(2)27-23(29)19-7-9-21(10-8-19)28-12-11-26-15-28;1-15(25)18-7-4-6-17(10-18)11-21(24(29)30-3)16(2)27-23(28)22-12-20(14-31-22)19-8-5-9-26-13-19;1-15(25)18-8-6-7-17(11-18)12-20(24(29)30-3)16(2)27-23(28)22-13-19(14-31-22)21-9-4-5-10-26-21;1-15(25)19-6-4-5-17(11-19)12-21(24(29)30-3)16(2)27-23(28)22-13-20(14-31-22)18-7-9-26-10-8-18/h4-13,15,17,22H,1,14,25H2,2-3H3,(H,27,29);4-10,12-14,16,21H,1,11,25H2,2-3H3,(H,27,28);4-11,13-14,16,20H,1,12,25H2,2-3H3,(H,27,28);4-11,13-14,16,21H,1,12,25H2,2-3H3,(H,27,28)
InChIKeyAXDRDOGBBDDSMY-UHFFFAOYSA-N
MW1725.14 g/mol
LogP14.62
Rot. Bonds32

About methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate

methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate (PubChem CID 91219810) has the molecular formula C96H101N13O12S3 and a molecular weight of 1725.14 g/mol. Its IUPAC name is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate
PubChem CID91219810
Molecular FormulaC96H101N13O12S3
Molecular Weight1725.14 g/mol
Exact Mass1723.69
IUPAC Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3ccccn3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3cccnc3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3ccncc3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C24H26N4O3.3C24H25N3O3S/c1-16(25)20-6-4-5-18(13-20)14-22(24(30)31-3)17(2)27-23(29)19-7-9-21(10-8-19)28-12-11-26-15-28;1-15(25)18-7-4-6-17(10-18)11-21(24(29)30-3)16(2)27-23(28)22-12-20(14-31-22)19-8-5-9-26-13-19;1-15(25)18-8-6-7-17(11-18)12-20(24(29)30-3)16(2)27-23(28)22-13-19(14-31-22)21-9-4-5-10-26-21;1-15(25)19-6-4-5-17(11-19)12-21(24(29)30-3)16(2)27-23(28)22-13-20(14-31-22)18-7-9-26-10-8-18/h4-13,15,17,22H,1,14,25H2,2-3H3,(H,27,29);4-10,12-14,16,21H,1,11,25H2,2-3H3,(H,27,28);4-11,13-14,16,20H,1,12,25H2,2-3H3,(H,27,28);4-11,13-14,16,21H,1,12,25H2,2-3H3,(H,27,28)
InChIKeyAXDRDOGBBDDSMY-UHFFFAOYSA-N
XLogP14.62
TPSA382.17 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001725.14
LogP ≤ 514.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate (CID 91219810) is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate is C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3ccccn3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3cccnc3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cc(-c3ccncc3)cs2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate?
The InChIKey is AXDRDOGBBDDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.3C24H25N3O3S/c1-16(25)20-6-4-5-18(13-20)14-22(24(30)31-3)17(2)27-23(29)19-7-9-21(10-8-19)28-12-11-26-15-28;1-15(25)18-7-4-6-17(10-18)11-21(24(29)30-3)16(2)27-23(28)22-12-20(14-31-22)19-8-5-9-26-13-19;1-15(25)18-8-6-7-17(11-18)12-20(24(29)30-3)16(2)27-23(28)22-13-19(14-31-22)21-9-4-5-10-26-21;1-15(25)19-6-4-5-17(11-19)12-21(24(29)30-3)16(2)27-23(28)22-13-20(14-31-22)18-7-9-26-10-8-18/h4-13,15,17,22H,1,14,25H2,2-3H3,(H,27,29);4-10,12-14,16,21H,1,11,25H2,2-3H3,(H,27,28);4-11,13-14,16,20H,1,12,25H2,2-3H3,(H,27,28);4-11,13-14,16,21H,1,12,25H2,2-3H3,(H,27,28).
What are the key properties of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate?
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate has a molecular weight of 1725.14 g/mol, XLogP of 14.62, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-3-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(4-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 91219810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).