5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C24H27N3O5 — CID 57314577

IUPAC5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESN#Cc1ccc(CCCCNC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H27N3O5/c25-16-19-11-9-18(10-12-19)6-4-5-15-26-23(30)21(13-14-22(28)29)27-24(31)32-17-20-7-2-1-3-8-20/h1-3,7-12,21H,4-6,13-15,17H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyDYJUWCDAURQQFM-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.16
Rot. Bonds12

About 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 57314577) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID57314577
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESN#Cc1ccc(CCCCNC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H27N3O5/c25-16-19-11-9-18(10-12-19)6-4-5-15-26-23(30)21(13-14-22(28)29)27-24(31)32-17-20-7-2-1-3-8-20/h1-3,7-12,21H,4-6,13-15,17H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyDYJUWCDAURQQFM-UHFFFAOYSA-N
XLogP3.16
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 54356074
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 10927357

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 57314577) is 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is N#Cc1ccc(CCCCNC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is DYJUWCDAURQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c25-16-19-11-9-18(10-12-19)6-4-5-15-26-23(30)21(13-14-22(28)29)27-24(31)32-17-20-7-2-1-3-8-20/h1-3,7-12,21H,4-6,13-15,17H2,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 437.50 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 57314577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).