(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H32N4O6S — CID 70593303

IUPAC(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCNC(CC(C)C)C(=O)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C23H32N4O6S/c1-11(2)10-14(24-5)18(29)25-15(12-6-8-13(28)9-7-12)19(30)26-16-20(31)27-17(22(32)33)23(3,4)34-21(16)27/h6-9,11,14-17,21,24,28H,10H2,1-5H3,(H,25,29)(H,26,30)(H,32,33)/t14?,15?,16?,17-,21+/m0/s1
InChIKeyXHOMJQLIZINJBY-MWPZWDEUSA-N
MW492.60 g/mol
LogP0.82
Rot. Bonds9

About (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70593303) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70593303
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Name(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCNC(CC(C)C)C(=O)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C23H32N4O6S/c1-11(2)10-14(24-5)18(29)25-15(12-6-8-13(28)9-7-12)19(30)26-16-20(31)27-17(22(32)33)23(3,4)34-21(16)27/h6-9,11,14-17,21,24,28H,10H2,1-5H3,(H,25,29)(H,26,30)(H,32,33)/t14?,15?,16?,17-,21+/m0/s1
InChIKeyXHOMJQLIZINJBY-MWPZWDEUSA-N
XLogP0.82
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[[2-[[2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22799715
(2S,5R,6S)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12905358
(2S,5R,6R)-6-[[2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54385607
(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate;hydrochloride
CID 51348733
(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70595976
(2S,5R,6R)-6-[[(2R)-2-[[(2S,5R,6R)-6-[[(2R)-2-[[(2S,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 169432986
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54096485
(2S,5R,6R)-6-[[2-[[ethoxy(hydroxy)phosphoryl]carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54163358
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;λ2-plumbane
CID 173200077
actinium;(2R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59047659
(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90474252
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70593303) is (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CNC(CC(C)C)C(=O)NC(C(=O)NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XHOMJQLIZINJBY-MWPZWDEUSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-11(2)10-14(24-5)18(29)25-15(12-6-8-13(28)9-7-12)19(30)26-16-20(31)27-17(22(32)33)23(3,4)34-21(16)27/h6-9,11,14-17,21,24,28H,10H2,1-5H3,(H,25,29)(H,26,30)(H,32,33)/t14?,15?,16?,17-,21+/m0/s1.
What are the key properties of (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70593303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).