(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen

C25H28N2O6S — CID 157374977

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen
SMILESCC1(C)S[C@@H]2[C@H](CC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[H][H]
InChIInChI=1S/C25H26N2O6S.H2/c1-25(2)20(23(30)31)27-21(29)17(22(27)34-25)13-18(28)19(16-11-7-4-8-12-16)26-24(32)33-14-15-9-5-3-6-10-15;/h3-12,17,19-20,22H,13-14H2,1-2H3,(H,26,32)(H,30,31);1H/t17-,19+,20+,22-;/m1./s1
InChIKeyBKFIGMKKXSVXTF-JEPJHYPXSA-N
MW484.57 g/mol
LogP3.62
Rot. Bonds8

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen (PubChem CID 157374977) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen
PubChem CID157374977
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen
SMILESCC1(C)S[C@@H]2[C@H](CC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[H][H]
InChIInChI=1S/C25H26N2O6S.H2/c1-25(2)20(23(30)31)27-21(29)17(22(27)34-25)13-18(28)19(16-11-7-4-8-12-16)26-24(32)33-14-15-9-5-3-6-10-15;/h3-12,17,19-20,22H,13-14H2,1-2H3,(H,26,32)(H,30,31);1H/t17-,19+,20+,22-;/m1./s1
InChIKeyBKFIGMKKXSVXTF-JEPJHYPXSA-N
XLogP3.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen with MolForge

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70501588
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 162147805
chloromethyl (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70532343
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173434900
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 22822022
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
[2-[[(2S,5R)-3,3-dimethyl-7-oxo-2-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]carbamoyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70531456
benzyl (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518805

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen (CID 157374977) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen is CC1(C)S[C@@H]2[C@H](CC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[H][H].
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen?
The InChIKey is BKFIGMKKXSVXTF-JEPJHYPXSA-N. The full InChI is InChI=1S/C25H26N2O6S.H2/c1-25(2)20(23(30)31)27-21(29)17(22(27)34-25)13-18(28)19(16-11-7-4-8-12-16)26-24(32)33-14-15-9-5-3-6-10-15;/h3-12,17,19-20,22H,13-14H2,1-2H3,(H,26,32)(H,30,31);1H/t17-,19+,20+,22-;/m1./s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen has a molecular weight of 484.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3S)-2-oxo-3-phenyl-3-(phenylmethoxycarbonylamino)propyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 157374977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).