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

C28H31N5O7 — CID 50991881

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

(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 50991881) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 50991881
• Molecular Formula: C28H31N5O7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C28H31N5O7/c29-24(34)13-11-22(28(39)32-21(27(30)38)12-15-26(36)37)31-25(35)14-10-20-16-23(33-40-20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,16,21-22H,10-15H2,(H2,29,34)(H2,30,38)(H,31,35)(H,32,39)(H,36,37)/t21-,22-/m0/s1
• InChIKey: JUEZHKLAFJJQNE-VXKWHMMOSA-N
• XLogP: 1.53
• TPSA: 207.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid (CID 50991881) is (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid is NC(=O)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-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JUEZHKLAFJJQNE-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H31N5O7/c29-24(34)13-11-22(28(39)32-21(27(30)38)12-15-26(36)37)31-25(35)14-10-20-16-23(33-40-20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,16,21-22H,10-15H2,(H2,29,34)(H2,30,38)(H,31,35)(H,32,39)(H,36,37)/t21-,22-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 549.58 g/mol, XLogP of 1.53, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50991881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).