methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate

C118H129N19O15S4 — CID 54160211

IUPACmethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccn3)s2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ncns3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(N3CCNCC3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2csc(-c3ccncc3)n2)c1
InChIInChI=1S/C24H31N5O3.2C24H25N3O3S.2C23H24N4O3S/c1-16(25)19-6-4-5-18(13-19)14-21(24(31)32-3)17(2)28-23(30)20-7-8-22(27-15-20)29-11-9-26-10-12-29;1-15(25)18-8-6-7-17(13-18)14-19(24(29)30-3)16(2)27-23(28)22-11-10-21(31-22)20-9-4-5-12-26-20;1-15(25)19-6-4-5-17(13-19)14-20(24(29)30-3)16(2)27-23(28)22-8-7-21(31-22)18-9-11-26-12-10-18;1-14(24)19-6-4-5-16(11-19)12-20(23(29)30-3)15(2)27-21(28)17-7-9-18(10-8-17)22-25-13-26-31-22;1-14(24)18-6-4-5-16(11-18)12-19(23(29)30-3)15(2)26-21(28)20-13-31-22(27-20)17-7-9-25-10-8-17/h4-8,13,15,17,21,26H,1,9-12,14,25H2,2-3H3,(H,28,30);4-13,16,19H,1,14,25H2,2-3H3,(H,27,28);4-13,16,20H,1,14,25H2,2-3H3,(H,27,28);4-11,13,15,20H,1,12,24H2,2-3H3,(H,27,28);4-11,13,15,19H,1,12,24H2,2-3H3,(H,26,28)
InChIKeyONWLPHBOQBZJLV-UHFFFAOYSA-N
MW2181.72 g/mol
LogP15.92
Rot. Bonds40

About methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate

methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate (PubChem CID 54160211) has the molecular formula C118H129N19O15S4 and a molecular weight of 2181.72 g/mol. Its IUPAC name is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate
PubChem CID54160211
Molecular FormulaC118H129N19O15S4
Molecular Weight2181.72 g/mol
Exact Mass2179.88
IUPAC Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccn3)s2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ncns3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(N3CCNCC3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2csc(-c3ccncc3)n2)c1
InChIInChI=1S/C24H31N5O3.2C24H25N3O3S.2C23H24N4O3S/c1-16(25)19-6-4-5-18(13-19)14-21(24(31)32-3)17(2)28-23(30)20-7-8-22(27-15-20)29-11-9-26-10-12-29;1-15(25)18-8-6-7-17(13-18)14-19(24(29)30-3)16(2)27-23(28)22-11-10-21(31-22)20-9-4-5-12-26-20;1-15(25)19-6-4-5-17(13-19)14-20(24(29)30-3)16(2)27-23(28)22-8-7-21(31-22)18-9-11-26-12-10-18;1-14(24)19-6-4-5-16(11-19)12-20(23(29)30-3)15(2)27-21(28)17-7-9-18(10-8-17)22-25-13-26-31-22;1-14(24)18-6-4-5-16(11-18)12-19(23(29)30-3)15(2)26-21(28)20-13-31-22(27-20)17-7-9-25-10-8-17/h4-8,13,15,17,21,26H,1,9-12,14,25H2,2-3H3,(H,28,30);4-13,16,19H,1,14,25H2,2-3H3,(H,27,28);4-13,16,20H,1,14,25H2,2-3H3,(H,27,28);4-11,13,15,20H,1,12,24H2,2-3H3,(H,27,28);4-11,13,15,19H,1,12,24H2,2-3H3,(H,26,28)
InChIKeyONWLPHBOQBZJLV-UHFFFAOYSA-N
XLogP15.92
TPSA512.60 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds40
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002181.72
LogP ≤ 515.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]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-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate (CID 54160211) is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate is C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccn3)s2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ncns3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(N3CCNCC3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2csc(-c3ccncc3)n2)c1.
What is the InChIKey of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate?
The InChIKey is ONWLPHBOQBZJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.2C24H25N3O3S.2C23H24N4O3S/c1-16(25)19-6-4-5-18(13-19)14-21(24(31)32-3)17(2)28-23(30)20-7-8-22(27-15-20)29-11-9-26-10-12-29;1-15(25)18-8-6-7-17(13-18)14-19(24(29)30-3)16(2)27-23(28)22-11-10-21(31-22)20-9-4-5-12-26-20;1-15(25)19-6-4-5-17(13-19)14-20(24(29)30-3)16(2)27-23(28)22-8-7-21(31-22)18-9-11-26-12-10-18;1-14(24)19-6-4-5-16(11-19)12-20(23(29)30-3)15(2)27-21(28)17-7-9-18(10-8-17)22-25-13-26-31-22;1-14(24)18-6-4-5-16(11-18)12-19(23(29)30-3)15(2)26-21(28)20-13-31-22(27-20)17-7-9-25-10-8-17/h4-8,13,15,17,21,26H,1,9-12,14,25H2,2-3H3,(H,28,30);4-13,16,19H,1,14,25H2,2-3H3,(H,27,28);4-13,16,20H,1,14,25H2,2-3H3,(H,27,28);4-11,13,15,20H,1,12,24H2,2-3H3,(H,27,28);4-11,13,15,19H,1,12,24H2,2-3H3,(H,26,28).
What are the key properties of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate?
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate has a molecular weight of 2181.72 g/mol, XLogP of 15.92, 40 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1,2,4-thiadiazol-5-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 54160211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).