3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

C32H33N5O5S — CID 23733968

IUPAC3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCC1CN(c2ccc(C(=O)NC(CC(=O)O)c3cccs3)cc2NC(=O)c2ccc(C#N)cc2)C(C)CN1C(=O)C1CC1
InChIInChI=1S/C32H33N5O5S/c1-19-18-37(32(42)23-9-10-23)20(2)17-36(19)27-12-11-24(31(41)35-26(15-29(38)39)28-4-3-13-43-28)14-25(27)34-30(40)22-7-5-21(16-33)6-8-22/h3-8,11-14,19-20,23,26H,9-10,15,17-18H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)
InChIKeyDSGUWFQKZCQZHN-UHFFFAOYSA-N
MW599.71 g/mol
LogP4.65
Rot. Bonds9

About 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 23733968) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 g/mol. Its IUPAC name is 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID23733968
Molecular FormulaC32H33N5O5S
Molecular Weight599.71 g/mol
Exact Mass599.22
IUPAC Name3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCC1CN(c2ccc(C(=O)NC(CC(=O)O)c3cccs3)cc2NC(=O)c2ccc(C#N)cc2)C(C)CN1C(=O)C1CC1
InChIInChI=1S/C32H33N5O5S/c1-19-18-37(32(42)23-9-10-23)20(2)17-36(19)27-12-11-24(31(41)35-26(15-29(38)39)28-4-3-13-43-28)14-25(27)34-30(40)22-7-5-21(16-33)6-8-22/h3-8,11-14,19-20,23,26H,9-10,15,17-18H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)
InChIKeyDSGUWFQKZCQZHN-UHFFFAOYSA-N
XLogP4.65
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 11995802
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23771267
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
4-cyano-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8853563
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23995452
3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 79693778
3-[(3-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43712134
3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 81295751
(3R)-3-(quinoline-6-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 97337209

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 23733968) is 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is CC1CN(c2ccc(C(=O)NC(CC(=O)O)c3cccs3)cc2NC(=O)c2ccc(C#N)cc2)C(C)CN1C(=O)C1CC1.
What is the InChIKey of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is DSGUWFQKZCQZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5S/c1-19-18-37(32(42)23-9-10-23)20(2)17-36(19)27-12-11-24(31(41)35-26(15-29(38)39)28-4-3-13-43-28)14-25(27)34-30(40)22-7-5-21(16-33)6-8-22/h3-8,11-14,19-20,23,26H,9-10,15,17-18H2,1-2H3,(H,34,40)(H,35,41)(H,38,39).
What are the key properties of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 599.71 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 23733968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).