N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

C26H31N3O4S — CID 58788545

IUPACN-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESCCCN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3C)CSC21C
InChIInChI=1S/C26H31N3O4S/c1-4-14-29-25(33)22-26(29,3)34-16-28(22)24(32)21(30)20(15-18-11-6-5-7-12-18)27-23(31)19-13-9-8-10-17(19)2/h5-13,20-22,30H,4,14-16H2,1-3H3,(H,27,31)/t20-,21-,22+,26?/m0/s1
InChIKeyWDYLNERLHWUIAI-JJYZUEOJSA-N
MW481.62 g/mol
LogP2.57
Rot. Bonds8

About N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (PubChem CID 58788545) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
PubChem CID58788545
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESCCCN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3C)CSC21C
InChIInChI=1S/C26H31N3O4S/c1-4-14-29-25(33)22-26(29,3)34-16-28(22)24(32)21(30)20(15-18-11-6-5-7-12-18)27-23(31)19-13-9-8-10-17(19)2/h5-13,20-22,30H,4,14-16H2,1-3H3,(H,27,31)/t20-,21-,22+,26?/m0/s1
InChIKeyWDYLNERLHWUIAI-JJYZUEOJSA-N
XLogP2.57
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide with MolForge

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,3-dimethylbenzamide
CID 58788534
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-5-oxo-1,2-oxazole-3-carboxamide
CID 58788563
3-hydroxy-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-hydroxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 58788596
3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 148898330
(2S)-N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]oxolane-2-carboxamide
CID 71219370
[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58805312
N-[(2S,3S)-4-[(1R)-6-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 163647665
N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 163941789
N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide
CID 142194842
3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide
CID 142194632
N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-fluoro-2-methylbenzamide
CID 71212076
N-[(2S,3S)-4-[(1S)-6-ethyl-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 162598877

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (CID 58788545) is N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is CCCN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3C)CSC21C.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The InChIKey is WDYLNERLHWUIAI-JJYZUEOJSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-14-29-25(33)22-26(29,3)34-16-28(22)24(32)21(30)20(15-18-11-6-5-7-12-18)27-23(31)19-13-9-8-10-17(19)2/h5-13,20-22,30H,4,14-16H2,1-3H3,(H,27,31)/t20-,21-,22+,26?/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide has a molecular weight of 481.62 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 58788545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).