3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

C34H35N5O6S — CID 11995802

IUPAC3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1cccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3cccs3)ccc2N2CC(C)N(C(=O)c3cccnc3)CC2C)c1
InChIInChI=1S/C34H35N5O6S/c1-21-20-39(34(44)25-8-5-13-35-18-25)22(2)19-38(21)29-12-11-24(33(43)37-28(17-31(40)41)30-10-6-14-46-30)16-27(29)36-32(42)23-7-4-9-26(15-23)45-3/h4-16,18,21-22,28H,17,19-20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)
InChIKeyJKOKIEJUWBVXDI-UHFFFAOYSA-N
MW641.75 g/mol
LogP5.09
Rot. Bonds10

About 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 11995802) has the molecular formula C34H35N5O6S and a molecular weight of 641.75 g/mol. Its IUPAC name is 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID11995802
Molecular FormulaC34H35N5O6S
Molecular Weight641.75 g/mol
Exact Mass641.23
IUPAC Name3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1cccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3cccs3)ccc2N2CC(C)N(C(=O)c3cccnc3)CC2C)c1
InChIInChI=1S/C34H35N5O6S/c1-21-20-39(34(44)25-8-5-13-35-18-25)22(2)19-38(21)29-12-11-24(33(43)37-28(17-31(40)41)30-10-6-14-46-30)16-27(29)36-32(42)23-7-4-9-26(15-23)45-3/h4-16,18,21-22,28H,17,19-20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)
InChIKeyJKOKIEJUWBVXDI-UHFFFAOYSA-N
XLogP5.09
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23771267
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23768156
3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23932377
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
(3R)-3-(quinoline-6-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 97337209
3-methoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820699
3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23885160
3-methoxy-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918037
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[(3-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43712134
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350859

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 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) is 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is COc1cccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3cccs3)ccc2N2CC(C)N(C(=O)c3cccnc3)CC2C)c1.
What is the InChIKey of 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is JKOKIEJUWBVXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6S/c1-21-20-39(34(44)25-8-5-13-35-18-25)22(2)19-38(21)29-12-11-24(33(43)37-28(17-31(40)41)30-10-6-14-46-30)16-27(29)36-32(42)23-7-4-9-26(15-23)45-3/h4-16,18,21-22,28H,17,19-20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41).
What are the key properties of 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 641.75 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 11995802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).