(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C25H25N3O5 — CID 54356074

IUPAC(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESN#Cc1ccc(C#CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O5/c26-17-20-12-10-19(11-13-20)7-5-2-6-16-27-24(31)22(14-15-23(29)30)28-25(32)33-18-21-8-3-1-4-9-21/h1,3-4,8-13,22H,2,6,14-16,18H2,(H,27,31)(H,28,32)(H,29,30)/t22-/m1/s1
InChIKeyUJELFSRMBZTYSC-JOCHJYFZSA-N
MW447.49 g/mol
LogP2.97
Rot. Bonds10

About (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54356074) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54356074
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESN#Cc1ccc(C#CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O5/c26-17-20-12-10-19(11-13-20)7-5-2-6-16-27-24(31)22(14-15-23(29)30)28-25(32)33-18-21-8-3-1-4-9-21/h1,3-4,8-13,22H,2,6,14-16,18H2,(H,27,31)(H,28,32)(H,29,30)/t22-/m1/s1
InChIKeyUJELFSRMBZTYSC-JOCHJYFZSA-N
XLogP2.97
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
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
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 10927357
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
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
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
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 54356074) is (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is N#Cc1ccc(C#CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is UJELFSRMBZTYSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O5/c26-17-20-12-10-19(11-13-20)7-5-2-6-16-27-24(31)22(14-15-23(29)30)28-25(32)33-18-21-8-3-1-4-9-21/h1,3-4,8-13,22H,2,6,14-16,18H2,(H,27,31)(H,28,32)(H,29,30)/t22-/m1/s1.
What are the key properties of (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 447.49 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54356074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).