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

C32H35N3O4S — CID 58788534

IUPACN-[(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
SMILESCc1ccccc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C)c3C)CSC21C
InChIInChI=1S/C32H35N3O4S/c1-20-12-10-16-25(22(20)3)29(37)33-26(17-23-13-6-5-7-14-23)27(36)30(38)34-19-40-32(4)28(34)31(39)35(32)18-24-15-9-8-11-21(24)2/h5-16,26-28,36H,17-19H2,1-4H3,(H,33,37)/t26-,27-,28+,32?/m0/s1
InChIKeyJRCDENKHYNVTFG-YXUDPXNJSA-N
MW557.72 g/mol
LogP3.97
Rot. Bonds8

About 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

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 (PubChem CID 58788534) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58788534
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC NameN-[(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
SMILESCc1ccccc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C)c3C)CSC21C
InChIInChI=1S/C32H35N3O4S/c1-20-12-10-16-25(22(20)3)29(37)33-26(17-23-13-6-5-7-14-23)27(36)30(38)34-19-40-32(4)28(34)31(39)35(32)18-24-15-9-8-11-21(24)2/h5-16,26-28,36H,17-19H2,1-4H3,(H,33,37)/t26-,27-,28+,32?/m0/s1
InChIKeyJRCDENKHYNVTFG-YXUDPXNJSA-N
XLogP3.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(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
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
(8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide
CID 142194984
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C)c3C)CSC21C.
What is the InChIKey of 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?
The InChIKey is JRCDENKHYNVTFG-YXUDPXNJSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-20-12-10-16-25(22(20)3)29(37)33-26(17-23-13-6-5-7-14-23)27(36)30(38)34-19-40-32(4)28(34)31(39)35(32)18-24-15-9-8-11-21(24)2/h5-16,26-28,36H,17-19H2,1-4H3,(H,33,37)/t26-,27-,28+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.72 g/mol, XLogP of 3.97, 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-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 is sourced from PubChem (CID 58788534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).