3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C34H33ClN6O5 — CID 23799725

IUPAC3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c(NC(=O)Nc2ccc(Cl)cc2)c1)c1cccnc1
InChIInChI=1S/C34H33ClN6O5/c35-26-10-12-27(13-11-26)37-34(46)39-29-20-24(32(44)38-28(21-31(42)43)25-8-4-15-36-22-25)9-14-30(29)40-16-5-17-41(19-18-40)33(45)23-6-2-1-3-7-23/h1-4,6-15,20,22,28H,5,16-19,21H2,(H,38,44)(H,42,43)(H2,37,39,46)
InChIKeyDXKXPITUQPHHFT-UHFFFAOYSA-N
MW641.13 g/mol
LogP5.68
Rot. Bonds9

About 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23799725) has the molecular formula C34H33ClN6O5 and a molecular weight of 641.13 g/mol. Its IUPAC name is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID23799725
Molecular FormulaC34H33ClN6O5
Molecular Weight641.13 g/mol
Exact Mass640.22
IUPAC Name3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c(NC(=O)Nc2ccc(Cl)cc2)c1)c1cccnc1
InChIInChI=1S/C34H33ClN6O5/c35-26-10-12-27(13-11-26)37-34(46)39-29-20-24(32(44)38-28(21-31(42)43)25-8-4-15-36-22-25)9-14-30(29)40-16-5-17-41(19-18-40)33(45)23-6-2-1-3-7-23/h1-4,6-15,20,22,28H,5,16-19,21H2,(H,38,44)(H,42,43)(H2,37,39,46)
InChIKeyDXKXPITUQPHHFT-UHFFFAOYSA-N
XLogP5.68
TPSA143.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.13
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23962336
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988
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-[[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-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23731620
3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23738786
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-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23799725) is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c(NC(=O)Nc2ccc(Cl)cc2)c1)c1cccnc1.
What is the InChIKey of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is DXKXPITUQPHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN6O5/c35-26-10-12-27(13-11-26)37-34(46)39-29-20-24(32(44)38-28(21-31(42)43)25-8-4-15-36-22-25)9-14-30(29)40-16-5-17-41(19-18-40)33(45)23-6-2-1-3-7-23/h1-4,6-15,20,22,28H,5,16-19,21H2,(H,38,44)(H,42,43)(H2,37,39,46).
What are the key properties of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 641.13 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23799725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).