methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C25H32N2O12 — CID 90334327

About methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 90334327) has the molecular formula C25H32N2O12 and a molecular weight of 552.53 g/mol. Its IUPAC name is methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 90334327
• Molecular Formula: C25H32N2O12
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.20
• IUPAC Name: methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CCOC(=O)NCCCCNC(=O)Cc1cc(=O)oc2cc(OC3OC(C(=O)OC)C(O)C(O)C3O)ccc12
• InChI: InChI=1S/C25H32N2O12/c1-3-36-25(34)27-9-5-4-8-26-17(28)10-13-11-18(29)38-16-12-14(6-7-15(13)16)37-24-21(32)19(30)20(31)22(39-24)23(33)35-2/h6-7,11-12,19-22,24,30-32H,3-5,8-10H2,1-2H3,(H,26,28)(H,27,34)
• InChIKey: QKTDRRAUYLHVRB-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 203.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 90334327) is methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CCOC(=O)NCCCCNC(=O)Cc1cc(=O)oc2cc(OC3OC(C(=O)OC)C(O)C(O)C3O)ccc12.

What is the InChIKey of methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is QKTDRRAUYLHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O12/c1-3-36-25(34)27-9-5-4-8-26-17(28)10-13-11-18(29)38-16-12-14(6-7-15(13)16)37-24-21(32)19(30)20(31)22(39-24)23(33)35-2/h6-7,11-12,19-22,24,30-32H,3-5,8-10H2,1-2H3,(H,26,28)(H,27,34).

What are the key properties of methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 552.53 g/mol, XLogP of -0.66, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 90334327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).