(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one

C22H35N3O2 — CID 133067228

IUPAC(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1
InChIInChI=1S/C22H35N3O2/c1-4-19(23)22(27)24-14-10-6-5-7-11-15-25(21(26)17(2)3)20-13-9-8-12-18(20)16-24/h8-9,12-13,17,19H,4-7,10-11,14-16,23H2,1-3H3/t19-/m0/s1
InChIKeyLRMGCLCRFAPGST-IBGZPJMESA-N
MW373.54 g/mol
LogP3.71
Rot. Bonds3

About (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one

(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one (PubChem CID 133067228) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
PubChem CID133067228
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1
InChIInChI=1S/C22H35N3O2/c1-4-19(23)22(27)24-14-10-6-5-7-11-15-25(21(26)17(2)3)20-13-9-8-12-18(20)16-24/h8-9,12-13,17,19H,4-7,10-11,14-16,23H2,1-3H3/t19-/m0/s1
InChIKeyLRMGCLCRFAPGST-IBGZPJMESA-N
XLogP3.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one with MolForge

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Related Compounds

1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110063741
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176
1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386
4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide
CID 110074392
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074906
2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 54868660
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75494290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one (CID 133067228) is (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one is CC[C@H](N)C(=O)N1CCCCCCCN(C(=O)C(C)C)c2ccccc2C1.
What is the InChIKey of (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one?
The InChIKey is LRMGCLCRFAPGST-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O2/c1-4-19(23)22(27)24-14-10-6-5-7-11-15-25(21(26)17(2)3)20-13-9-8-12-18(20)16-24/h8-9,12-13,17,19H,4-7,10-11,14-16,23H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one?
(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one has a molecular weight of 373.54 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one is sourced from PubChem (CID 133067228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).