(2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H24N6O6S — CID 70626926

IUPAC(2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)C(NC(=O)c3cnc4ncccc4c3N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C25H24N6O6S/c1-25(2)18(24(36)37)31-22(35)17(23(31)38-25)30-21(34)16(11-5-7-12(32)8-6-11)29-20(33)14-10-28-19-13(15(14)26)4-3-9-27-19/h3-10,16-18,23,32H,1-2H3,(H,29,33)(H,30,34)(H,36,37)(H2,26,27,28)/t16?,17?,18-,23+/m0/s1
InChIKeyPJSKBCUFQNDCCT-JKIXTWFVSA-N
MW536.57 g/mol
LogP1.02
Rot. Bonds6

About (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70626926) has the molecular formula C25H24N6O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)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-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70626926
Molecular FormulaC25H24N6O6S
Molecular Weight536.57 g/mol
Exact Mass536.15
IUPAC Name(2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)C(NC(=O)c3cnc4ncccc4c3N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C25H24N6O6S/c1-25(2)18(24(36)37)31-22(35)17(23(31)38-25)30-21(34)16(11-5-7-12(32)8-6-11)29-20(33)14-10-28-19-13(15(14)26)4-3-9-27-19/h3-10,16-18,23,32H,1-2H3,(H,29,33)(H,30,34)(H,36,37)(H2,26,27,28)/t16?,17?,18-,23+/m0/s1
InChIKeyPJSKBCUFQNDCCT-JKIXTWFVSA-N
XLogP1.02
TPSA187.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)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)-6-[[2-[(2-aminopyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70607498
(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-[[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-[[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-[[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,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,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-[[(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
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
6-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10100759
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)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-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70626926) is (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)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-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)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-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)c3cnc4ncccc4c3N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PJSKBCUFQNDCCT-JKIXTWFVSA-N. The full InChI is InChI=1S/C25H24N6O6S/c1-25(2)18(24(36)37)31-22(35)17(23(31)38-25)30-21(34)16(11-5-7-12(32)8-6-11)29-20(33)14-10-28-19-13(15(14)26)4-3-9-27-19/h3-10,16-18,23,32H,1-2H3,(H,29,33)(H,30,34)(H,36,37)(H2,26,27,28)/t16?,17?,18-,23+/m0/s1.
What are the key properties of (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 536.57 g/mol, XLogP of 1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[2-[(4-amino-1,8-naphthyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70626926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).