(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H29N3O2 — CID 138749480

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CCC1CC2CCCC(O)(C2)C1
InChIInChI=1S/C19H29N3O2/c20-11-15-7-14-8-17(14)22(15)18(23)16(21)4-3-13-6-12-2-1-5-19(24,9-12)10-13/h12-17,24H,1-10,21H2/t12?,13?,14-,15+,16+,17+,19?/m1/s1
InChIKeyTWTAIOKBMCNTMT-KBUWANCESA-N
MW331.46 g/mol
LogP1.94
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 138749480) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID138749480
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CCC1CC2CCCC(O)(C2)C1
InChIInChI=1S/C19H29N3O2/c20-11-15-7-14-8-17(14)22(15)18(23)16(21)4-3-13-6-12-2-1-5-19(24,9-12)10-13/h12-17,24H,1-10,21H2/t12?,13?,14-,15+,16+,17+,19?/m1/s1
InChIKeyTWTAIOKBMCNTMT-KBUWANCESA-N
XLogP1.94
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 138749480) is (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CCC1CC2CCCC(O)(C2)C1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is TWTAIOKBMCNTMT-KBUWANCESA-N. The full InChI is InChI=1S/C19H29N3O2/c20-11-15-7-14-8-17(14)22(15)18(23)16(21)4-3-13-6-12-2-1-5-19(24,9-12)10-13/h12-17,24H,1-10,21H2/t12?,13?,14-,15+,16+,17+,19?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 331.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 138749480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).