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

C22H34ClN3O4 — CID 67898893

IUPAC(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](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)/t19-/m0/s1
InChIKeyGFMBISIECXFEJK-IBGZPJMESA-N
MW439.98 g/mol
LogP4.90
Rot. Bonds14

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

(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 67898893) has the molecular formula C22H34ClN3O4 and a molecular weight of 439.98 g/mol. Its IUPAC name is (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID67898893
Molecular FormulaC22H34ClN3O4
Molecular Weight439.98 g/mol
Exact Mass439.22
IUPAC Name(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](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)/t19-/m0/s1
InChIKeyGFMBISIECXFEJK-IBGZPJMESA-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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Related Compounds

2-[(3-chlorophenyl)carbamoylamino]-N,N-dipentylpentanamide
CID 57239303
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
CID 67898518
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid
CID 10503019
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
4-[(3,4-dimethylphenyl)carbamoyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 10574062
5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
CID 175553267
(4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
CID 16740923
1-(4-chlorophenyl)-3-(octanoylamino)urea
CID 4170220

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid (CID 67898893) is (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is GFMBISIECXFEJK-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid?
(4S)-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 (4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 67898893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).