(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide

C24H27N3O3S — CID 57060080

IUPAC(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS[C@H]12
InChIInChI=1S/C24H27N3O3S/c28-20(13-12-17-8-3-1-4-9-17)25-19(16-18-10-5-2-6-11-18)22(29)26-21-23(30)27-14-7-15-31-24(21)27/h1-6,8-11,19,21,24H,7,12-16H2,(H,25,28)(H,26,29)/t19-,21+,24+/m0/s1
InChIKeyKYDXKNSVPWFNPD-XZDHIHRUSA-N
MW437.57 g/mol
LogP2.14
Rot. Bonds8

About (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide

(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide (PubChem CID 57060080) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
PubChem CID57060080
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS[C@H]12
InChIInChI=1S/C24H27N3O3S/c28-20(13-12-17-8-3-1-4-9-17)25-19(16-18-10-5-2-6-11-18)22(29)26-21-23(30)27-14-7-15-31-24(21)27/h1-6,8-11,19,21,24H,7,12-16H2,(H,25,28)(H,26,29)/t19-,21+,24+/m0/s1
InChIKeyKYDXKNSVPWFNPD-XZDHIHRUSA-N
XLogP2.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
CID 15547228
(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 10023661
N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 59791716
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
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(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
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[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
3-(2-aminophenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 120610126
4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid
CID 70270395

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide (CID 57060080) is (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide is O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS[C@H]12.
What is the InChIKey of (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is KYDXKNSVPWFNPD-XZDHIHRUSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-20(13-12-17-8-3-1-4-9-17)25-19(16-18-10-5-2-6-11-18)22(29)26-21-23(30)27-14-7-15-31-24(21)27/h1-6,8-11,19,21,24H,7,12-16H2,(H,25,28)(H,26,29)/t19-,21+,24+/m0/s1.
What are the key properties of (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 437.57 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 57060080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).