N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide

C31H36N4O10 — CID 14702618

IUPACN-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide
SMILESO=C(NCCCCNC(=O)C(CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIInChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)
InChIKeyFRTUVWLJPRMTFC-UHFFFAOYSA-N
MW624.65 g/mol
LogP1.95
Rot. Bonds15

About N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide

N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide (PubChem CID 14702618) has the molecular formula C31H36N4O10 and a molecular weight of 624.65 g/mol. Its IUPAC name is N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide
PubChem CID14702618
Molecular FormulaC31H36N4O10
Molecular Weight624.65 g/mol
Exact Mass624.24
IUPAC NameN-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide
SMILESO=C(NCCCCNC(=O)C(CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIInChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)
InChIKeyFRTUVWLJPRMTFC-UHFFFAOYSA-N
XLogP1.95
TPSA237.78 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 51.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide (CID 14702618) is N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide is O=C(NCCCCNC(=O)C(CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O.
What is the InChIKey of N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide?
The InChIKey is FRTUVWLJPRMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44).
What are the key properties of N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide?
N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide has a molecular weight of 624.65 g/mol, XLogP of 1.95, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-dihydroxybenzoyl)amino]-6-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-oxohexyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 14702618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).