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

C27H30N4O6 — CID 84973128

IUPAC(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid
SMILESCC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C27H30N4O6/c1-2-21(27(36)30-22(26(28)35)13-15-25(33)34)29-24(32)14-12-20-16-23(31-37-20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,21-22H,2,12-15H2,1H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34)/t21-,22-/m0/s1
InChIKeyFFHINXVCVWQCSG-VXKWHMMOSA-N
MW506.56 g/mol
LogP2.67
Rot. Bonds13

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

(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid (PubChem CID 84973128) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid
PubChem CID84973128
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid
SMILESCC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C27H30N4O6/c1-2-21(27(36)30-22(26(28)35)13-15-25(33)34)29-24(32)14-12-20-16-23(31-37-20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,21-22H,2,12-15H2,1H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34)/t21-,22-/m0/s1
InChIKeyFFHINXVCVWQCSG-VXKWHMMOSA-N
XLogP2.67
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid (CID 84973128) is (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid is CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid?
The InChIKey is FFHINXVCVWQCSG-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-2-21(27(36)30-22(26(28)35)13-15-25(33)34)29-24(32)14-12-20-16-23(31-37-20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,21-22H,2,12-15H2,1H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34)/t21-,22-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid has a molecular weight of 506.56 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 84973128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).