(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide

C21H40N2O5 — CID 69482486

IUPAC(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H40N2O5/c1-5-6-13-22-21(27)20-19(26)18(25)17(15(4)28-20)23-16(24)12-10-8-7-9-11-14(2)3/h14-15,17-20,25-26H,5-13H2,1-4H3,(H,22,27)(H,23,24)/t15-,17?,18+,19-,20?/m0/s1
InChIKeyWRNALXMERFCMSK-GYHBMFOOSA-N
MW400.56 g/mol
LogP1.89
Rot. Bonds12

About (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide

(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide (PubChem CID 69482486) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide.

Molecular Properties

Compound Name(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
PubChem CID69482486
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Name(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H40N2O5/c1-5-6-13-22-21(27)20-19(26)18(25)17(15(4)28-20)23-16(24)12-10-8-7-9-11-14(2)3/h14-15,17-20,25-26H,5-13H2,1-4H3,(H,22,27)(H,23,24)/t15-,17?,18+,19-,20?/m0/s1
InChIKeyWRNALXMERFCMSK-GYHBMFOOSA-N
XLogP1.89
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide with MolForge

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Related Compounds

N-butyl-7-methyloctanamide
CID 154028337
N-hexyl-6-methylheptanamide
CID 141197249
(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 44538844
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]decanamide
CID 155614587
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 76510956
N-(7-methyloctyl)-4-oxododecanamide
CID 165096838
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 57326091
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-(5-hydroxyoxan-3-yl)-10-methylundecanamide
CID 123146003
(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-(2-phenylethyl)oxane-2-carboxamide
CID 122180684

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
The IUPAC name of (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide (CID 69482486) is (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide.
What is the SMILES notation for (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
The canonical SMILES for (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide is CCCCNC(=O)C1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
The InChIKey is WRNALXMERFCMSK-GYHBMFOOSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-5-6-13-22-21(27)20-19(26)18(25)17(15(4)28-20)23-16(24)12-10-8-7-9-11-14(2)3/h14-15,17-20,25-26H,5-13H2,1-4H3,(H,22,27)(H,23,24)/t15-,17?,18+,19-,20?/m0/s1.
What are the key properties of (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide?
(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide has a molecular weight of 400.56 g/mol, XLogP of 1.89, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide is sourced from PubChem (CID 69482486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).