(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide

C23H31N3O3S — CID 15547228

IUPAC(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12
InChIInChI=1S/C23H31N3O3S/c27-19(12-11-16-7-3-1-4-8-16)24-18(15-17-9-5-2-6-10-17)21(28)25-20-22(29)26-13-14-30-23(20)26/h1,3-4,7-8,17-18,20,23H,2,5-6,9-15H2,(H,24,27)(H,25,28)/t18-,20+,23-/m0/s1
InChIKeyUFQVGLSWCYJUPG-NOXFTYBFSA-N
MW429.59 g/mol
LogP2.47
Rot. Bonds8

About (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide

(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide (PubChem CID 15547228) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
PubChem CID15547228
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12
InChIInChI=1S/C23H31N3O3S/c27-19(12-11-16-7-3-1-4-8-16)24-18(15-17-9-5-2-6-10-17)21(28)25-20-22(29)26-13-14-30-23(20)26/h1,3-4,7-8,17-18,20,23H,2,5-6,9-15H2,(H,24,27)(H,25,28)/t18-,20+,23-/m0/s1
InChIKeyUFQVGLSWCYJUPG-NOXFTYBFSA-N
XLogP2.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide with MolForge

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Related Compounds

(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 57060080
(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 10023661
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
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N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide
CID 20679164
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
N-(2-amino-1-cyclohexylethyl)-3-phenylpropanamide;hydrochloride
CID 119260925
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
CID 131882838
CID 131882838
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
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3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide (CID 15547228) is (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide is O=C(CCc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12.
What is the InChIKey of (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is UFQVGLSWCYJUPG-NOXFTYBFSA-N. The full InChI is InChI=1S/C23H31N3O3S/c27-19(12-11-16-7-3-1-4-8-16)24-18(15-17-9-5-2-6-10-17)21(28)25-20-22(29)26-13-14-30-23(20)26/h1,3-4,7-8,17-18,20,23H,2,5-6,9-15H2,(H,24,27)(H,25,28)/t18-,20+,23-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 429.59 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 15547228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).