(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane

C26H42CfN2O7 — CID 160990242

IUPAC(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane
SMILESC.CC[C@H](O)[C@H](CCO)C(O)Nc1ccccc1.O=C(Nc1ccccc1)[C@@H](CCO)[C@@H](O)CO.[Cf]
InChIInChI=1S/C13H21NO3.C12H17NO4.CH4.Cf/c1-2-12(16)11(8-9-15)13(17)14-10-6-4-3-5-7-10;14-7-6-10(11(16)8-15)12(17)13-9-4-2-1-3-5-9;;/h3-7,11-17H,2,8-9H2,1H3;1-5,10-11,14-16H,6-8H2,(H,13,17);1H4;/t11-,12-,13?;10-,11-;;/m00../s1
InChIKeyDVNFPSOOEXQWEL-GBWSWJPWSA-N
MW745.63 g/mol
LogP1.80
Rot. Bonds13

About (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane

(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane (PubChem CID 160990242) has the molecular formula C26H42CfN2O7 and a molecular weight of 745.63 g/mol. Its IUPAC name is (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane.

Molecular Properties

Compound Name(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane
PubChem CID160990242
Molecular FormulaC26H42CfN2O7
Molecular Weight745.63 g/mol
Exact Mass743.37
IUPAC Name(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane
SMILESC.CC[C@H](O)[C@H](CCO)C(O)Nc1ccccc1.O=C(Nc1ccccc1)[C@@H](CCO)[C@@H](O)CO.[Cf]
InChIInChI=1S/C13H21NO3.C12H17NO4.CH4.Cf/c1-2-12(16)11(8-9-15)13(17)14-10-6-4-3-5-7-10;14-7-6-10(11(16)8-15)12(17)13-9-4-2-1-3-5-9;;/h3-7,11-17H,2,8-9H2,1H3;1-5,10-11,14-16H,6-8H2,(H,13,17);1H4;/t11-,12-,13?;10-,11-;;/m00../s1
InChIKeyDVNFPSOOEXQWEL-GBWSWJPWSA-N
XLogP1.80
TPSA162.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.63
LogP ≤ 51.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol
CID 160990243
(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
CID 7921985
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
CID 54607151
2-methyl-N-phenylpentanamide
CID 4627801
2-bromo-N-phenylpentanamide
CID 56980184
1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
2-[1-hydroxypropan-2-yl(methyl)amino]-N-phenylpropanamide
CID 113426304
(2S,3S)-2-ethyl-3-hydroxy-N-(4-methoxyphenyl)hexanamide
CID 11777634
2-(1-hydroxypropan-2-ylamino)-N-phenylpropanamide
CID 43499919

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane?
The IUPAC name of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane (CID 160990242) is (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane.
What is the SMILES notation for (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane?
The canonical SMILES for (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane is C.CC[C@H](O)[C@H](CCO)C(O)Nc1ccccc1.O=C(Nc1ccccc1)[C@@H](CCO)[C@@H](O)CO.[Cf].
What is the InChIKey of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane?
The InChIKey is DVNFPSOOEXQWEL-GBWSWJPWSA-N. The full InChI is InChI=1S/C13H21NO3.C12H17NO4.CH4.Cf/c1-2-12(16)11(8-9-15)13(17)14-10-6-4-3-5-7-10;14-7-6-10(11(16)8-15)12(17)13-9-4-2-1-3-5-9;;/h3-7,11-17H,2,8-9H2,1H3;1-5,10-11,14-16H,6-8H2,(H,13,17);1H4;/t11-,12-,13?;10-,11-;;/m00../s1.
What are the key properties of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane?
(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane has a molecular weight of 745.63 g/mol, XLogP of 1.80, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol;californium;(2S,3R)-3,4-dihydroxy-2-(2-hydroxyethyl)-N-phenylbutanamide;methane is sourced from PubChem (CID 160990242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).