3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C28H28ClN5O6 — CID 23797173

IUPAC3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H28ClN5O6/c1-40-28(39)34-12-10-33(11-13-34)24-8-7-19(15-23(24)32-26(37)18-4-2-6-21(29)14-18)27(38)31-22(16-25(35)36)20-5-3-9-30-17-20/h2-9,14-15,17,22H,10-13,16H2,1H3,(H,31,38)(H,32,37)(H,35,36)
InChIKeyBRWQPORXLMZFFG-UHFFFAOYSA-N
MW566.01 g/mol
LogP3.82
Rot. Bonds8

About 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23797173) has the molecular formula C28H28ClN5O6 and a molecular weight of 566.01 g/mol. Its IUPAC name is 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID23797173
Molecular FormulaC28H28ClN5O6
Molecular Weight566.01 g/mol
Exact Mass565.17
IUPAC Name3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H28ClN5O6/c1-40-28(39)34-12-10-33(11-13-34)24-8-7-19(15-23(24)32-26(37)18-4-2-6-21(29)14-18)27(38)31-22(16-25(35)36)20-5-3-9-30-17-20/h2-9,14-15,17,22H,10-13,16H2,1H3,(H,31,38)(H,32,37)(H,35,36)
InChIKeyBRWQPORXLMZFFG-UHFFFAOYSA-N
XLogP3.82
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

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-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23881269
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
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-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23799725
3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23790516
3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23964179
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349
3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23885160

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23797173) is 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid is COC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is BRWQPORXLMZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O6/c1-40-28(39)34-12-10-33(11-13-34)24-8-7-19(15-23(24)32-26(37)18-4-2-6-21(29)14-18)27(38)31-22(16-25(35)36)20-5-3-9-30-17-20/h2-9,14-15,17,22H,10-13,16H2,1H3,(H,31,38)(H,32,37)(H,35,36).
What are the key properties of 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 566.01 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23797173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).