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

C28H38N4O4 — CID 23961868

IUPAC3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)CC(C)(C)C)CC3)c(N)c2)cc1
InChIInChI=1S/C28H38N4O4/c1-19-6-8-20(9-7-19)23(17-26(34)35)30-27(36)21-10-11-24(22(29)16-21)31-12-5-13-32(15-14-31)25(33)18-28(2,3)4/h6-11,16,23H,5,12-15,17-18,29H2,1-4H3,(H,30,36)(H,34,35)
InChIKeyLPWXAQSXKDYPIV-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.00
Rot. Bonds7

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

3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23961868) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23961868
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)CC(C)(C)C)CC3)c(N)c2)cc1
InChIInChI=1S/C28H38N4O4/c1-19-6-8-20(9-7-19)23(17-26(34)35)30-27(36)21-10-11-24(22(29)16-21)31-12-5-13-32(15-14-31)25(33)18-28(2,3)4/h6-11,16,23H,5,12-15,17-18,29H2,1-4H3,(H,30,36)(H,34,35)
InChIKeyLPWXAQSXKDYPIV-UHFFFAOYSA-N
XLogP4.00
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-(3,3-dimethylbutanoylamino)-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23790516
3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23988049
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23849619
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-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
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-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23731620
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23961868) is 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)CC(C)(C)C)CC3)c(N)c2)cc1.
What is the InChIKey of 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is LPWXAQSXKDYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-19-6-8-20(9-7-19)23(17-26(34)35)30-27(36)21-10-11-24(22(29)16-21)31-12-5-13-32(15-14-31)25(33)18-28(2,3)4/h6-11,16,23H,5,12-15,17-18,29H2,1-4H3,(H,30,36)(H,34,35).
What are the key properties of 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 494.64 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23961868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).