5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid

C32H35N3O11 — CID 58994252

About 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid

5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 58994252) has the molecular formula C32H35N3O11 and a molecular weight of 637.64 g/mol. Its IUPAC name is 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid
• PubChem CID: 58994252
• Molecular Formula: C32H35N3O11
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.23
• IUPAC Name: 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid
• SMILES: C/C(N)=N\CCCC[C@H](N)C(=O)CC(COc1cccc2oc(OCO)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
• InChI: InChI=1S/C32H35N3O11/c1-18(33)35-11-3-2-6-20(34)21(37)12-19(15-42-24-7-4-9-26-30(24)22(38)13-28(45-26)32(40)41)16-43-25-8-5-10-27-31(25)23(39)14-29(46-27)44-17-36/h4-5,7-10,13-14,19-20,36H,2-3,6,11-12,15-17,34H2,1H3,(H2,33,35)(H,40,41)/t19?,20-/m0/s1
• InChIKey: YBBHQCJQMGKMLB-ANYOKISRSA-N
• XLogP: 2.83
• TPSA: 227.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid?

The IUPAC name of 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid (CID 58994252) is 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid is C/C(N)=N\CCCC[C@H](N)C(=O)CC(COc1cccc2oc(OCO)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12.

What is the InChIKey of 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid?

The InChIKey is YBBHQCJQMGKMLB-ANYOKISRSA-N. The full InChI is InChI=1S/C32H35N3O11/c1-18(33)35-11-3-2-6-20(34)21(37)12-19(15-42-24-7-4-9-26-30(24)22(38)13-28(45-26)32(40)41)16-43-25-8-5-10-27-31(25)23(39)14-29(46-27)44-17-36/h4-5,7-10,13-14,19-20,36H,2-3,6,11-12,15-17,34H2,1H3,(H2,33,35)(H,40,41)/t19?,20-/m0/s1.

What are the key properties of 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid?

5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 637.64 g/mol, XLogP of 2.83, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 58994252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).