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

C28H37N5O6 — CID 23849619

IUPAC3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCCCNC(=O)Nc1cc(C(=O)NC(CC(=O)O)c2ccc(C)cc2)ccc1N1CCCN(C(=O)OC)CC1
InChIInChI=1S/C28H37N5O6/c1-4-12-29-27(37)31-23-17-21(10-11-24(23)32-13-5-14-33(16-15-32)28(38)39-3)26(36)30-22(18-25(34)35)20-8-6-19(2)7-9-20/h6-11,17,22H,4-5,12-16,18H2,1-3H3,(H,30,36)(H,34,35)(H2,29,31,37)
InChIKeyOXAOWIYIWMZOOG-UHFFFAOYSA-N
MW539.63 g/mol
LogP3.75
Rot. Bonds9

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

3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23849619) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23849619
Molecular FormulaC28H37N5O6
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCCCNC(=O)Nc1cc(C(=O)NC(CC(=O)O)c2ccc(C)cc2)ccc1N1CCCN(C(=O)OC)CC1
InChIInChI=1S/C28H37N5O6/c1-4-12-29-27(37)31-23-17-21(10-11-24(23)32-13-5-14-33(16-15-32)28(38)39-3)26(36)30-22(18-25(34)35)20-8-6-19(2)7-9-20/h6-11,17,22H,4-5,12-16,18H2,1-3H3,(H,30,36)(H,34,35)(H2,29,31,37)
InChIKeyOXAOWIYIWMZOOG-UHFFFAOYSA-N
XLogP3.75
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23934756
3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23741099
3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23940807
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-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(4-nitrobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23881269
3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23961868
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23963972
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23849619) is 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is CCCNC(=O)Nc1cc(C(=O)NC(CC(=O)O)c2ccc(C)cc2)ccc1N1CCCN(C(=O)OC)CC1.
What is the InChIKey of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is OXAOWIYIWMZOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-4-12-29-27(37)31-23-17-21(10-11-24(23)32-13-5-14-33(16-15-32)28(38)39-3)26(36)30-22(18-25(34)35)20-8-6-19(2)7-9-20/h6-11,17,22H,4-5,12-16,18H2,1-3H3,(H,30,36)(H,34,35)(H2,29,31,37).
What are the key properties of 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 539.63 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23849619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).