(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide

C28H32N6O6 — CID 50991964

IUPAC(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIInChI=1S/C28H32N6O6/c29-24(35)13-11-21(27(31)38)33-28(39)22(12-14-25(30)36)32-26(37)15-10-20-16-23(34-40-20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,16,21-22H,10-15H2,(H2,29,35)(H2,30,36)(H2,31,38)(H,32,37)(H,33,39)/t21-,22-/m0/s1
InChIKeyVFEIVMVXXWQZER-VXKWHMMOSA-N
MW548.60 g/mol
LogP0.93
Rot. Bonds15

About (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide

(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide (PubChem CID 50991964) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide
PubChem CID50991964
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Name(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIInChI=1S/C28H32N6O6/c29-24(35)13-11-21(27(31)38)33-28(39)22(12-14-25(30)36)32-26(37)15-10-20-16-23(34-40-20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,16,21-22H,10-15H2,(H2,29,35)(H2,30,36)(H2,31,38)(H,32,37)(H,33,39)/t21-,22-/m0/s1
InChIKeyVFEIVMVXXWQZER-VXKWHMMOSA-N
XLogP0.93
TPSA213.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide (CID 50991964) is (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide?
The InChIKey is VFEIVMVXXWQZER-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H32N6O6/c29-24(35)13-11-21(27(31)38)33-28(39)22(12-14-25(30)36)32-26(37)15-10-20-16-23(34-40-20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,16,21-22H,10-15H2,(H2,29,35)(H2,30,36)(H2,31,38)(H,32,37)(H,33,39)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide?
(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide has a molecular weight of 548.60 g/mol, XLogP of 0.93, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]pentanediamide is sourced from PubChem (CID 50991964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).