N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide

C31H36N4O11 — CID 72836889

IUPACN-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C31H36N4O11/c1-17(36)24(34-30(45)20-9-4-12-23(39)27(20)42)31(46)35(15-5-13-32-28(43)18-7-2-10-21(37)25(18)40)16-6-14-33-29(44)19-8-3-11-22(38)26(19)41/h2-4,7-12,17,24,36-42H,5-6,13-16H2,1H3,(H,32,43)(H,33,44)(H,34,45)/t17-,24+/m1/s1
InChIKeyMWFRACPJMTUCLE-OSPHWJPCSA-N
MW640.65 g/mol
LogP0.87
Rot. Bonds14

About N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide

N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide (PubChem CID 72836889) has the molecular formula C31H36N4O11 and a molecular weight of 640.65 g/mol. Its IUPAC name is N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
PubChem CID72836889
Molecular FormulaC31H36N4O11
Molecular Weight640.65 g/mol
Exact Mass640.24
IUPAC NameN-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C31H36N4O11/c1-17(36)24(34-30(45)20-9-4-12-23(39)27(20)42)31(46)35(15-5-13-32-28(43)18-7-2-10-21(37)25(18)40)16-6-14-33-29(44)19-8-3-11-22(38)26(19)41/h2-4,7-12,17,24,36-42H,5-6,13-16H2,1H3,(H,32,43)(H,33,44)(H,34,45)/t17-,24+/m1/s1
InChIKeyMWFRACPJMTUCLE-OSPHWJPCSA-N
XLogP0.87
TPSA249.22 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 50.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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'}

Analyze N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide (CID 72836889) is N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide is C[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The InChIKey is MWFRACPJMTUCLE-OSPHWJPCSA-N. The full InChI is InChI=1S/C31H36N4O11/c1-17(36)24(34-30(45)20-9-4-12-23(39)27(20)42)31(46)35(15-5-13-32-28(43)18-7-2-10-21(37)25(18)40)16-6-14-33-29(44)19-8-3-11-22(38)26(19)41/h2-4,7-12,17,24,36-42H,5-6,13-16H2,1H3,(H,32,43)(H,33,44)(H,34,45)/t17-,24+/m1/s1.
What are the key properties of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide has a molecular weight of 640.65 g/mol, XLogP of 0.87, 14 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]propyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 72836889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).