(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid

C26H28N4O6 — CID 50991965

IUPAC(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIInChI=1S/C26H28N4O6/c1-16(25(27)34)28-26(35)21(12-14-24(32)33)29-23(31)13-11-20-15-22(30-36-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,15-16,21H,11-14H2,1H3,(H2,27,34)(H,28,35)(H,29,31)(H,32,33)/t16-,21-/m0/s1
InChIKeyIIUXBHAJTPNCIR-KKSFZXQISA-N
MW492.53 g/mol
LogP2.28
Rot. Bonds12

About (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid

(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid (PubChem CID 50991965) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid
PubChem CID50991965
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIInChI=1S/C26H28N4O6/c1-16(25(27)34)28-26(35)21(12-14-24(32)33)29-23(31)13-11-20-15-22(30-36-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,15-16,21H,11-14H2,1H3,(H2,27,34)(H,28,35)(H,29,31)(H,32,33)/t16-,21-/m0/s1
InChIKeyIIUXBHAJTPNCIR-KKSFZXQISA-N
XLogP2.28
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-{3-[3-(3'-Chlorobiphenyl-4-Yl)isoxazol-5-Yl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861564
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
N-[(2r)-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}-4-(Hydroxyamino)-4-Oxobutanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 121493953
N-[3-(3-Phenylisoxazol-5-Yl)propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861565
tert-butyl N-[4-[3-[[4-(hydroxycarbamoyl)phenyl]methylcarbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
CID 126648983
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
N-{(2s)-3-[(S)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 70698423
(4S)-5-amino-4-[[(2R)-4-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991588
tert-butyl N-[3-[3-[[4-(hydroxycarbamoyl)phenyl]methylcarbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
CID 126649237
(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209107
N-hydroxy-5-[2-[(3-phenylbenzoyl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 142446438
N-cyclohexyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093740

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid (CID 50991965) is (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid?
The InChIKey is IIUXBHAJTPNCIR-KKSFZXQISA-N. The full InChI is InChI=1S/C26H28N4O6/c1-16(25(27)34)28-26(35)21(12-14-24(32)33)29-23(31)13-11-20-15-22(30-36-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,15-16,21H,11-14H2,1H3,(H2,27,34)(H,28,35)(H,29,31)(H,32,33)/t16-,21-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid?
(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid has a molecular weight of 492.53 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxo-4-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 50991965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).