3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C37H39N5O5 — CID 23739271

IUPAC3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)c4ccccc4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C37H39N5O5/c1-25-12-14-27(15-13-25)31(24-34(43)44)39-35(45)29-16-17-33(32(23-29)40-37(47)38-30-11-6-8-26(2)22-30)41-18-7-19-42(21-20-41)36(46)28-9-4-3-5-10-28/h3-6,8-17,22-23,31H,7,18-21,24H2,1-2H3,(H,39,45)(H,43,44)(H2,38,40,47)
InChIKeyUHEDHAPBZBXVEA-UHFFFAOYSA-N
MW633.75 g/mol
LogP6.25
Rot. Bonds9

About 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23739271) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23739271
Molecular FormulaC37H39N5O5
Molecular Weight633.75 g/mol
Exact Mass633.30
IUPAC Name3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)c4ccccc4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C37H39N5O5/c1-25-12-14-27(15-13-25)31(24-34(43)44)39-35(45)29-16-17-33(32(23-29)40-37(47)38-30-11-6-8-26(2)22-30)41-18-7-19-42(21-20-41)36(46)28-9-4-3-5-10-28/h3-6,8-17,22-23,31H,7,18-21,24H2,1-2H3,(H,39,45)(H,43,44)(H2,38,40,47)
InChIKeyUHEDHAPBZBXVEA-UHFFFAOYSA-N
XLogP6.25
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23963972
3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23934756
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(4-chlorophenyl)carbamoylamino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23799725
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23849619
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-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-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901
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-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23733763
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23940807

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23739271) is 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)c4ccccc4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is UHEDHAPBZBXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-25-12-14-27(15-13-25)31(24-34(43)44)39-35(45)29-16-17-33(32(23-29)40-37(47)38-30-11-6-8-26(2)22-30)41-18-7-19-42(21-20-41)36(46)28-9-4-3-5-10-28/h3-6,8-17,22-23,31H,7,18-21,24H2,1-2H3,(H,39,45)(H,43,44)(H2,38,40,47).
What are the key properties of 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 633.75 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23739271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).