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

C25H26N4O6 — CID 142194740

IUPACN-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CO[C@@]2(C)[C@H]1C(=O)N2CC#N
InChIInChI=1S/C25H26N4O6/c1-15-17(9-6-10-19(15)30)22(32)27-18(13-16-7-4-3-5-8-16)20(31)23(33)28-14-35-25(2)21(28)24(34)29(25)12-11-26/h3-10,18,20-21,30-31H,12-14H2,1-2H3,(H,27,32)/t18-,20-,21+,25-/m0/s1
InChIKeyVVMWNMOHLXUMRY-MGPQRACWSA-N
MW478.51 g/mol
LogP0.67
Rot. Bonds7

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

N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 142194740) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
PubChem CID142194740
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC NameN-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CO[C@@]2(C)[C@H]1C(=O)N2CC#N
InChIInChI=1S/C25H26N4O6/c1-15-17(9-6-10-19(15)30)22(32)27-18(13-16-7-4-3-5-8-16)20(31)23(33)28-14-35-25(2)21(28)24(34)29(25)12-11-26/h3-10,18,20-21,30-31H,12-14H2,1-2H3,(H,27,32)/t18-,20-,21+,25-/m0/s1
InChIKeyVVMWNMOHLXUMRY-MGPQRACWSA-N
XLogP0.67
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

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)-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
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
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)-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-[(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)-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-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide
CID 44597985
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 142194740) is N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CO[C@@]2(C)[C@H]1C(=O)N2CC#N.
What is the InChIKey of N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The InChIKey is VVMWNMOHLXUMRY-MGPQRACWSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-15-17(9-6-10-19(15)30)22(32)27-18(13-16-7-4-3-5-8-16)20(31)23(33)28-14-35-25(2)21(28)24(34)29(25)12-11-26/h3-10,18,20-21,30-31H,12-14H2,1-2H3,(H,27,32)/t18-,20-,21+,25-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 478.51 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(1S,5S)-6-(cyanomethyl)-5-methyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142194740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).