2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C34H39N3O12S — CID 131832550

About 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131832550) has the molecular formula C34H39N3O12S and a molecular weight of 713.76 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 131832550
• Molecular Formula: C34H39N3O12S
• Molecular Weight: 713.76 g/mol
• Exact Mass: 713.23
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)C(C)(C)O2
• InChI: InChI=1S/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)
• InChIKey: MLVBCIFNXKVGLC-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 255.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.76
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 131832550) is 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)C(C)(C)O2.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MLVBCIFNXKVGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 713.76 g/mol, XLogP of 2.19, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131832550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).