(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide

C21H40N2O7 — CID 123724561

IUPAC(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide
SMILESCO[C@@H](C(=O)N[C@@H](C)C(=O)NCCOCC(C)C)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H40N2O7/c1-13(2)12-30-11-10-22-19(27)14(3)23-20(28)18(29-7)17(26)16(25)15(24)8-9-21(4,5)6/h8-9,13-18,24-26H,10-12H2,1-7H3,(H,22,27)(H,23,28)/t14-,15+,16-,17+,18+/m0/s1
InChIKeyRJWVPYCHTOVUSK-IGKNDFSCSA-N
MW432.56 g/mol
LogP-0.02
Rot. Bonds13

About (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide

(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide (PubChem CID 123724561) has the molecular formula C21H40N2O7 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide
PubChem CID123724561
Molecular FormulaC21H40N2O7
Molecular Weight432.56 g/mol
Exact Mass432.28
IUPAC Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide
SMILESCO[C@@H](C(=O)N[C@@H](C)C(=O)NCCOCC(C)C)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H40N2O7/c1-13(2)12-30-11-10-22-19(27)14(3)23-20(28)18(29-7)17(26)16(25)15(24)8-9-21(4,5)6/h8-9,13-18,24-26H,10-12H2,1-7H3,(H,22,27)(H,23,28)/t14-,15+,16-,17+,18+/m0/s1
InChIKeyRJWVPYCHTOVUSK-IGKNDFSCSA-N
XLogP-0.02
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide with MolForge

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Related Compounds

2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate
CID 123809428
2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate
CID 123136420
2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588551
tert-butyl N-[(2R)-1-oxo-1-[2-(2-propoxyethoxy)ethylamino]propan-2-yl]carbamate
CID 59067465
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
(2R)-2-amino-4-methyl-N-[2-(2-methylpropoxy)ethyl]pentanamide
CID 104904081
2-(aminomethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butanamide
CID 115760321
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 90892128
tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate
CID 90953411
(2S,3S)-2-amino-3-methyl-N-[2-(2-methylpropoxy)ethyl]pentanamide
CID 103832967
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide (CID 123724561) is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide is CO[C@@H](C(=O)N[C@@H](C)C(=O)NCCOCC(C)C)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide?
The InChIKey is RJWVPYCHTOVUSK-IGKNDFSCSA-N. The full InChI is InChI=1S/C21H40N2O7/c1-13(2)12-30-11-10-22-19(27)14(3)23-20(28)18(29-7)17(26)16(25)15(24)8-9-21(4,5)6/h8-9,13-18,24-26H,10-12H2,1-7H3,(H,22,27)(H,23,28)/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide?
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide has a molecular weight of 432.56 g/mol, XLogP of -0.02, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide is sourced from PubChem (CID 123724561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).