4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid

C20H29N3O5 — CID 122028017

IUPAC4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid
SMILESCOCCN1CCCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC1=O
InChIInChI=1S/C20H29N3O5/c1-28-13-12-22-10-5-11-23(15-18(22)24)20(27)21-17(8-9-19(25)26)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,27)(H,25,26)
InChIKeyWGRDGBBVUQWXDK-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.35
Rot. Bonds9

About 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid

4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 122028017) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID122028017
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid
SMILESCOCCN1CCCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC1=O
InChIInChI=1S/C20H29N3O5/c1-28-13-12-22-10-5-11-23(15-18(22)24)20(27)21-17(8-9-19(25)26)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,27)(H,25,26)
InChIKeyWGRDGBBVUQWXDK-UHFFFAOYSA-N
XLogP1.35
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

4-[[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027397
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 122027508
4-[[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028070
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide
CID 124889170
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-5-phenylpentanoic acid
CID 122027205
5-phenyl-4-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028048
4-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)amino]-5-phenylpentanoic acid
CID 122027724
4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027723
4-[[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]amino]-5-phenylpentanoic acid
CID 122027734

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid (CID 122028017) is 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid is COCCN1CCCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC1=O.
What is the InChIKey of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is WGRDGBBVUQWXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-28-13-12-22-10-5-11-23(15-18(22)24)20(27)21-17(8-9-19(25)26)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid?
4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 391.47 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122028017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).