5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide

C20H32N2O7 — CID 87825825

IUPAC5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NO[C@@H](CO)[C@H](O)C(O)CO)c1
InChIInChI=1S/C20H32N2O7/c1-4-6-22(7-5-2)20(28)15-9-13(3)8-14(10-15)19(27)21-29-17(12-24)18(26)16(25)11-23/h8-10,16-18,23-26H,4-7,11-12H2,1-3H3,(H,21,27)/t16?,17-,18+/m0/s1
InChIKeyGCRYHCNZKDKGFG-UQJFVLDMSA-N
MW412.48 g/mol
LogP-0.01
Rot. Bonds12

About 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide

5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide (PubChem CID 87825825) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide
PubChem CID87825825
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NO[C@@H](CO)[C@H](O)C(O)CO)c1
InChIInChI=1S/C20H32N2O7/c1-4-6-22(7-5-2)20(28)15-9-13(3)8-14(10-15)19(27)21-29-17(12-24)18(26)16(25)11-23/h8-10,16-18,23-26H,4-7,11-12H2,1-3H3,(H,21,27)/t16?,17-,18+/m0/s1
InChIKeyGCRYHCNZKDKGFG-UQJFVLDMSA-N
XLogP-0.01
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87827126
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide
CID 87826837
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide
CID 87828126
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
1-N-(1-amino-2-hydroxy-6-methylhept-6-en-3-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142106646
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320975
1-N-[4-(cyclopropylmethoxy)-3-hydroxy-2-methylbutyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245448
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23577932
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide?
The IUPAC name of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide (CID 87825825) is 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide?
The canonical SMILES for 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NO[C@@H](CO)[C@H](O)C(O)CO)c1.
What is the InChIKey of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide?
The InChIKey is GCRYHCNZKDKGFG-UQJFVLDMSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-4-6-22(7-5-2)20(28)15-9-13(3)8-14(10-15)19(27)21-29-17(12-24)18(26)16(25)11-23/h8-10,16-18,23-26H,4-7,11-12H2,1-3H3,(H,21,27)/t16?,17-,18+/m0/s1.
What are the key properties of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide?
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide has a molecular weight of 412.48 g/mol, XLogP of -0.01, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 87825825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).