6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid

C39H45N5O11 — CID 162794317

About 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid

6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 162794317) has the molecular formula C39H45N5O11 and a molecular weight of 759.81 g/mol. Its IUPAC name is 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 162794317
• Molecular Formula: C39H45N5O11
• Molecular Weight: 759.81 g/mol
• Exact Mass: 759.31
• IUPAC Name: 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• SMILES: C/N=C(\N)NCC(CNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)OC(C(=O)O)C(O)C1O)C(C)CC=Cc1ccccc1
• InChI: InChI=1S/C39H45N5O11/c1-21(7-6-10-22-8-4-3-5-9-22)24(19-44-38(41)42-2)18-43-20-39(52)34(48)31(47)33(36(50)51)55-37(39)53-26-15-16-27-28(17-26)54-32(35(40)49)29(30(27)46)23-11-13-25(45)14-12-23/h3-6,8-17,21,24,31,33-34,37,43,45,47-48,52H,7,18-20H2,1-2H3,(H2,40,49)(H,50,51)(H3,41,42,44)
• InChIKey: NIAVNDPZQZZNEA-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 272.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.81
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The IUPAC name of 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid (CID 162794317) is 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The canonical SMILES for 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid is C/N=C(\N)NCC(CNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)OC(C(=O)O)C(O)C1O)C(C)CC=Cc1ccccc1.

What is the InChIKey of 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The InChIKey is NIAVNDPZQZZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O11/c1-21(7-6-10-22-8-4-3-5-9-22)24(19-44-38(41)42-2)18-43-20-39(52)34(48)31(47)33(36(50)51)55-37(39)53-26-15-16-27-28(17-26)54-32(35(40)49)29(30(27)46)23-11-13-25(45)14-12-23/h3-6,8-17,21,24,31,33-34,37,43,45,47-48,52H,7,18-20H2,1-2H3,(H2,40,49)(H,50,51)(H3,41,42,44).

What are the key properties of 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 759.81 g/mol, XLogP of 1.39, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162794317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).