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

C35H43N5O13 — CID 72836891

IUPACN-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O
InChIInChI=1S/C35H43N5O13/c1-18(41)26(38-32(50)21-9-4-12-24(44)29(21)47)34(52)37-15-7-17-40(16-6-14-36-31(49)20-8-3-11-23(43)28(20)46)35(53)27(19(2)42)39-33(51)22-10-5-13-25(45)30(22)48/h3-5,8-13,18-19,26-27,41-48H,6-7,14-17H2,1-2H3,(H,36,49)(H,37,52)(H,38,50)(H,39,51)/t18-,19-,26+,27+/m1/s1
InChIKeyUSXXFOOKIWMLAD-QCOILQKOSA-N
MW741.75 g/mol
LogP-0.27
Rot. Bonds17

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

N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide (PubChem CID 72836891) has the molecular formula C35H43N5O13 and a molecular weight of 741.75 g/mol. Its IUPAC name is N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
PubChem CID72836891
Molecular FormulaC35H43N5O13
Molecular Weight741.75 g/mol
Exact Mass741.29
IUPAC NameN-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O
InChIInChI=1S/C35H43N5O13/c1-18(41)26(38-32(50)21-9-4-12-24(44)29(21)47)34(52)37-15-7-17-40(16-6-14-36-31(49)20-8-3-11-23(43)28(20)46)35(53)27(19(2)42)39-33(51)22-10-5-13-25(45)30(22)48/h3-5,8-13,18-19,26-27,41-48H,6-7,14-17H2,1-2H3,(H,36,49)(H,37,52)(H,38,50)(H,39,51)/t18-,19-,26+,27+/m1/s1
InChIKeyUSXXFOOKIWMLAD-QCOILQKOSA-N
XLogP-0.27
TPSA298.55 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.75
LogP ≤ 5-0.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide (CID 72836891) is N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]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-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide is C[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O.
What is the InChIKey of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The InChIKey is USXXFOOKIWMLAD-QCOILQKOSA-N. The full InChI is InChI=1S/C35H43N5O13/c1-18(41)26(38-32(50)21-9-4-12-24(44)29(21)47)34(52)37-15-7-17-40(16-6-14-36-31(49)20-8-3-11-23(43)28(20)46)35(53)27(19(2)42)39-33(51)22-10-5-13-25(45)30(22)48/h3-5,8-13,18-19,26-27,41-48H,6-7,14-17H2,1-2H3,(H,36,49)(H,37,52)(H,38,50)(H,39,51)/t18-,19-,26+,27+/m1/s1.
What are the key properties of N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide has a molecular weight of 741.75 g/mol, XLogP of -0.27, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]-[3-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 72836891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).