3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

C28H29N5O5S — CID 23771267

IUPAC3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)c(NC(=O)C2CC2)c1)c1cccs1
InChIInChI=1S/C28H29N5O5S/c34-25(35)16-22(24-4-2-14-39-24)31-27(37)19-7-8-23(21(15-19)30-26(36)18-5-6-18)32-10-12-33(13-11-32)28(38)20-3-1-9-29-17-20/h1-4,7-9,14-15,17-18,22H,5-6,10-13,16H2,(H,30,36)(H,31,37)(H,34,35)
InChIKeyINTFDFWWOXGLCY-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.40
Rot. Bonds9

About 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 23771267) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID23771267
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Name3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)c(NC(=O)C2CC2)c1)c1cccs1
InChIInChI=1S/C28H29N5O5S/c34-25(35)16-22(24-4-2-14-39-24)31-27(37)19-7-8-23(21(15-19)30-26(36)18-5-6-18)32-10-12-33(13-11-32)28(38)20-3-1-9-29-17-20/h1-4,7-9,14-15,17-18,22H,5-6,10-13,16H2,(H,30,36)(H,31,37)(H,34,35)
InChIKeyINTFDFWWOXGLCY-UHFFFAOYSA-N
XLogP3.40
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23885160
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23964179
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-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901
3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23731620
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23799725
3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23991633
3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23818823

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 23771267) is 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)c(NC(=O)C2CC2)c1)c1cccs1.
What is the InChIKey of 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is INTFDFWWOXGLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c34-25(35)16-22(24-4-2-14-39-24)31-27(37)19-7-8-23(21(15-19)30-26(36)18-5-6-18)32-10-12-33(13-11-32)28(38)20-3-1-9-29-17-20/h1-4,7-9,14-15,17-18,22H,5-6,10-13,16H2,(H,30,36)(H,31,37)(H,34,35).
What are the key properties of 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 547.64 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 23771267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).