2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide

C48H66N6O12 — CID 127037235

IUPAC2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide
SMILESCCc1c(CNCCCCNC(=O)c2ccc(O)c(O)c2O)c(CC)c(CNCCCCNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNCCCCNC(=O)c1ccc(O)c(O)c1O
InChIInChI=1S/C48H66N6O12/c1-4-28-34(25-49-19-7-10-22-52-46(64)31-13-16-37(55)43(61)40(31)58)29(5-2)36(27-51-21-9-12-24-54-48(66)33-15-18-39(57)45(63)42(33)60)30(6-3)35(28)26-50-20-8-11-23-53-47(65)32-14-17-38(56)44(62)41(32)59/h13-18,49-51,55-63H,4-12,19-27H2,1-3H3,(H,52,64)(H,53,65)(H,54,66)
InChIKeyKAOJUSUFBKSBER-UHFFFAOYSA-N
MW919.09 g/mol
LogP4.62
Rot. Bonds27

About 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide

2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide (PubChem CID 127037235) has the molecular formula C48H66N6O12 and a molecular weight of 919.09 g/mol. Its IUPAC name is 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide.

Molecular Properties

Compound Name2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide
PubChem CID127037235
Molecular FormulaC48H66N6O12
Molecular Weight919.09 g/mol
Exact Mass918.47
IUPAC Name2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide
SMILESCCc1c(CNCCCCNC(=O)c2ccc(O)c(O)c2O)c(CC)c(CNCCCCNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNCCCCNC(=O)c1ccc(O)c(O)c1O
InChIInChI=1S/C48H66N6O12/c1-4-28-34(25-49-19-7-10-22-52-46(64)31-13-16-37(55)43(61)40(31)58)29(5-2)36(27-51-21-9-12-24-54-48(66)33-15-18-39(57)45(63)42(33)60)30(6-3)35(28)26-50-20-8-11-23-53-47(65)32-14-17-38(56)44(62)41(32)59/h13-18,49-51,55-63H,4-12,19-27H2,1-3H3,(H,52,64)(H,53,65)(H,54,66)
InChIKeyKAOJUSUFBKSBER-UHFFFAOYSA-N
XLogP4.62
TPSA305.46 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.09
LogP ≤ 54.62
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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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Related Compounds

2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 53340849
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide
CID 53339363
2,3,4-trihydroxy-N-(2-hydroxyethyl)benzamide
CID 141183916
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide
CID 57339218
4-hydroxy-N-pentylnaphthalene-1-carboxamide
CID 139771877
2-chloro-N-ethyl-3,4-dihydroxybenzamide
CID 131977281
5-chloro-N-[3-(ethylamino)propyl]-2-hydroxybenzamide
CID 43601629
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide;N-[3-(3-formamidopropylamino)propyl]-2,3-dihydroxybenzamide
CID 145201876
2,3-dihydroxy-N-[1-hydroxy-6-[(2-hydroxybenzoyl)amino]hexan-2-yl]benzamide
CID 163133324

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide?
The IUPAC name of 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide (CID 127037235) is 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide.
What is the SMILES notation for 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide?
The canonical SMILES for 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide is CCc1c(CNCCCCNC(=O)c2ccc(O)c(O)c2O)c(CC)c(CNCCCCNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNCCCCNC(=O)c1ccc(O)c(O)c1O.
What is the InChIKey of 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide?
The InChIKey is KAOJUSUFBKSBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O12/c1-4-28-34(25-49-19-7-10-22-52-46(64)31-13-16-37(55)43(61)40(31)58)29(5-2)36(27-51-21-9-12-24-54-48(66)33-15-18-39(57)45(63)42(33)60)30(6-3)35(28)26-50-20-8-11-23-53-47(65)32-14-17-38(56)44(62)41(32)59/h13-18,49-51,55-63H,4-12,19-27H2,1-3H3,(H,52,64)(H,53,65)(H,54,66).
What are the key properties of 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide?
2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide has a molecular weight of 919.09 g/mol, XLogP of 4.62, 27 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide is sourced from PubChem (CID 127037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).