(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide

C21H38BNO3 — CID 160942730

IUPAC(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide
SMILESCCCCC[C@H](C)C(=O)N[C@H](C)CB1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C21H38BNO3/c1-7-8-9-10-14(2)19(24)23-15(3)13-22-25-18-12-16-11-17(20(16,4)5)21(18,6)26-22/h14-18H,7-13H2,1-6H3,(H,23,24)/t14-,15+,16?,17?,18?,21+/m0/s1
InChIKeySUSGJGWDEUHKDS-ZELZTABASA-N
MW363.35 g/mol
LogP4.44
Rot. Bonds8

About (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide

(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide (PubChem CID 160942730) has the molecular formula C21H38BNO3 and a molecular weight of 363.35 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide
PubChem CID160942730
Molecular FormulaC21H38BNO3
Molecular Weight363.35 g/mol
Exact Mass363.29
IUPAC Name(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide
SMILESCCCCC[C@H](C)C(=O)N[C@H](C)CB1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C21H38BNO3/c1-7-8-9-10-14(2)19(24)23-15(3)13-22-25-18-12-16-11-17(20(16,4)5)21(18,6)26-22/h14-18H,7-13H2,1-6H3,(H,23,24)/t14-,15+,16?,17?,18?,21+/m0/s1
InChIKeySUSGJGWDEUHKDS-ZELZTABASA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide with MolForge

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Related Compounds

(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2S)-5-(diaminomethylideneamino)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-(undecylamino)pentanamide
CID 90088336
[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium
CID 162021262
6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine
CID 144791224
(3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
CID 159221131
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide
CID 162697778
2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
CID 134903476
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-(pentylcarbamoylamino)propan-2-yl]decanamide
CID 68535313
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
(2S)-2-(aminomethyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
CID 158002874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide?
The IUPAC name of (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide (CID 160942730) is (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide.
What is the SMILES notation for (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide?
The canonical SMILES for (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide is CCCCC[C@H](C)C(=O)N[C@H](C)CB1OC2CC3CC(C3(C)C)[C@@]2(C)O1.
What is the InChIKey of (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide?
The InChIKey is SUSGJGWDEUHKDS-ZELZTABASA-N. The full InChI is InChI=1S/C21H38BNO3/c1-7-8-9-10-14(2)19(24)23-15(3)13-22-25-18-12-16-11-17(20(16,4)5)21(18,6)26-22/h14-18H,7-13H2,1-6H3,(H,23,24)/t14-,15+,16?,17?,18?,21+/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide?
(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide has a molecular weight of 363.35 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide is sourced from PubChem (CID 160942730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).