5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid

C37H48N6O12 — CID 58789862

About 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 58789862) has the molecular formula C37H48N6O12 and a molecular weight of 768.82 g/mol. Its IUPAC name is 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 58789862
• Molecular Formula: C37H48N6O12
• Molecular Weight: 768.82 g/mol
• Exact Mass: 768.33
• IUPAC Name: 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
• InChI: InChI=1S/C37H48N6O12/c1-19(2)28(43-30(45)25(38)18-39-34(49)37(54)55)32(47)42-27(14-21-11-7-4-8-12-21)31(46)41-26(13-20-9-5-3-6-10-20)29(44)33(48)40-24-16-22(35(50)51)15-23(17-24)36(52)53/h3,5-6,9-10,15-17,19,21,25-29,44H,4,7-8,11-14,18,38H2,1-2H3,(H,39,49)(H,40,48)(H,41,46)(H,42,47)(H,43,45)(H,50,51)(H,52,53)(H,54,55)/t25-,26-,27-,28-,29+/m0/s1
• InChIKey: RMSIUOHAZJCENI-MYHRABSESA-N
• XLogP: 0.23
• TPSA: 303.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.82
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid (CID 58789862) is 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid is CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.

What is the InChIKey of 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is RMSIUOHAZJCENI-MYHRABSESA-N. The full InChI is InChI=1S/C37H48N6O12/c1-19(2)28(43-30(45)25(38)18-39-34(49)37(54)55)32(47)42-27(14-21-11-7-4-8-12-21)31(46)41-26(13-20-9-5-3-6-10-20)29(44)33(48)40-24-16-22(35(50)51)15-23(17-24)36(52)53/h3,5-6,9-10,15-17,19,21,25-29,44H,4,7-8,11-14,18,38H2,1-2H3,(H,39,49)(H,40,48)(H,41,46)(H,42,47)(H,43,45)(H,50,51)(H,52,53)(H,54,55)/t25-,26-,27-,28-,29+/m0/s1.

What are the key properties of 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid?

5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 768.82 g/mol, XLogP of 0.23, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58789862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).