3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C30H31N5O5 — CID 23767409

IUPAC3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(NC(=O)c2ccccc2)c1)c1cccnc1
InChIInChI=1S/C30H31N5O5/c36-27(37)18-24(23-7-4-12-31-19-23)32-29(39)22-10-11-26(25(17-22)33-28(38)20-5-2-1-3-6-20)34-13-15-35(16-14-34)30(40)21-8-9-21/h1-7,10-12,17,19,21,24H,8-9,13-16,18H2,(H,32,39)(H,33,38)(H,36,37)
InChIKeyMNWIVNMEACACAB-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.34
Rot. Bonds9

About 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23767409) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID23767409
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(NC(=O)c2ccccc2)c1)c1cccnc1
InChIInChI=1S/C30H31N5O5/c36-27(37)18-24(23-7-4-12-31-19-23)32-29(39)22-10-11-26(25(17-22)33-28(38)20-5-2-1-3-6-20)34-13-15-35(16-14-34)30(40)21-8-9-21/h1-7,10-12,17,19,21,24H,8-9,13-16,18H2,(H,32,39)(H,33,38)(H,36,37)
InChIKeyMNWIVNMEACACAB-UHFFFAOYSA-N
XLogP3.34
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
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-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23761023
3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23885160
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23881269
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23799725
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23964179
3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23790516

Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23767409) is 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c(NC(=O)c2ccccc2)c1)c1cccnc1.
What is the InChIKey of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is MNWIVNMEACACAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c36-27(37)18-24(23-7-4-12-31-19-23)32-29(39)22-10-11-26(25(17-22)33-28(38)20-5-2-1-3-6-20)34-13-15-35(16-14-34)30(40)21-8-9-21/h1-7,10-12,17,19,21,24H,8-9,13-16,18H2,(H,32,39)(H,33,38)(H,36,37).
What are the key properties of 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 541.61 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23767409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).