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

C34H32ClN5O5 — CID 23764901

IUPAC3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1)c1cccnc1
InChIInChI=1S/C34H32ClN5O5/c35-27-11-4-9-24(19-27)32(43)38-29-20-25(33(44)37-28(21-31(41)42)26-10-5-14-36-22-26)12-13-30(29)39-15-6-16-40(18-17-39)34(45)23-7-2-1-3-8-23/h1-5,7-14,19-20,22,28H,6,15-18,21H2,(H,37,44)(H,38,43)(H,41,42)
InChIKeyROIYIJDZIKDIJA-UHFFFAOYSA-N
MW626.11 g/mol
LogP5.29
Rot. Bonds9

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

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23764901) has the molecular formula C34H32ClN5O5 and a molecular weight of 626.11 g/mol. Its IUPAC name is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID23764901
Molecular FormulaC34H32ClN5O5
Molecular Weight626.11 g/mol
Exact Mass625.21
IUPAC Name3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1)c1cccnc1
InChIInChI=1S/C34H32ClN5O5/c35-27-11-4-9-24(19-27)32(43)38-29-20-25(33(44)37-28(21-31(41)42)26-10-5-14-36-22-26)12-13-30(29)39-15-6-16-40(18-17-39)34(45)23-7-2-1-3-8-23/h1-5,7-14,19-20,22,28H,6,15-18,21H2,(H,37,44)(H,38,43)(H,41,42)
InChIKeyROIYIJDZIKDIJA-UHFFFAOYSA-N
XLogP5.29
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23881269
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-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23731620
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-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23761023
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
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-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23764901) is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1)c1cccnc1.
What is the InChIKey of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ROIYIJDZIKDIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN5O5/c35-27-11-4-9-24(19-27)32(43)38-29-20-25(33(44)37-28(21-31(41)42)26-10-5-14-36-22-26)12-13-30(29)39-15-6-16-40(18-17-39)34(45)23-7-2-1-3-8-23/h1-5,7-14,19-20,22,28H,6,15-18,21H2,(H,37,44)(H,38,43)(H,41,42).
What are the key properties of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 626.11 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 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-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23764901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).