4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid

C22H34ClN3O4 — CID 19910130

IUPAC4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O4/c1-3-5-7-15-26(16-8-6-4-2)21(29)19(13-14-20(27)28)25-22(30)24-18-11-9-17(23)10-12-18/h9-12,19H,3-8,13-16H2,1-2H3,(H,27,28)(H2,24,25,30)
InChIKeyGFMBISIECXFEJK-UHFFFAOYSA-N
MW439.98 g/mol
LogP4.90
Rot. Bonds14

About 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid

4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 19910130) has the molecular formula C22H34ClN3O4 and a molecular weight of 439.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID19910130
Molecular FormulaC22H34ClN3O4
Molecular Weight439.98 g/mol
Exact Mass439.22
IUPAC Name4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O4/c1-3-5-7-15-26(16-8-6-4-2)21(29)19(13-14-20(27)28)25-22(30)24-18-11-9-17(23)10-12-18/h9-12,19H,3-8,13-16H2,1-2H3,(H,27,28)(H2,24,25,30)
InChIKeyGFMBISIECXFEJK-UHFFFAOYSA-N
XLogP4.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid (CID 19910130) is 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is GFMBISIECXFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O4/c1-3-5-7-15-26(16-8-6-4-2)21(29)19(13-14-20(27)28)25-22(30)24-18-11-9-17(23)10-12-18/h9-12,19H,3-8,13-16H2,1-2H3,(H,27,28)(H2,24,25,30).
What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 439.98 g/mol, XLogP of 4.90, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 19910130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).