5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C36H40N4O10S — CID 24755965

About 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 24755965) has the molecular formula C36H40N4O10S and a molecular weight of 720.80 g/mol. Its IUPAC name is 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 24755965
• Molecular Formula: C36H40N4O10S
• Molecular Weight: 720.80 g/mol
• Exact Mass: 720.25
• IUPAC Name: 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C36H40N4O10S/c1-36(2,3)50-35(48)38-15-16-40(20-31(44)45)30(43)7-5-4-6-14-37-34(51)39-21-8-11-24(27(17-21)33(46)47)32-25-12-9-22(41)18-28(25)49-29-19-23(42)10-13-26(29)32/h8-13,17-19,41H,4-7,14-16,20H2,1-3H3,(H,38,48)(H,44,45)(H,46,47)(H2,37,39,51)
• InChIKey: GJJKRUGVXQOIRL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 207.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 24755965) is 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is GJJKRUGVXQOIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O10S/c1-36(2,3)50-35(48)38-15-16-40(20-31(44)45)30(43)7-5-4-6-14-37-34(51)39-21-8-11-24(27(17-21)33(46)47)32-25-12-9-22(41)18-28(25)49-29-19-23(42)10-13-26(29)32/h8-13,17-19,41H,4-7,14-16,20H2,1-3H3,(H,38,48)(H,44,45)(H,46,47)(H2,37,39,51).

What are the key properties of 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 720.80 g/mol, XLogP of 5.25, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 24755965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).