CID 24846519

C35H36N6NaO9S — CID 24846519

IUPAC—
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na]
InChIInChI=1S/C35H36N6O9S.Na/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41;/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50);/t24-,25+,26+,27-,33+;/m0./s1
InChIKeyZIOROJQROBYCKS-BGBPKXERSA-N
MW739.76 g/mol
LogP1.42
Rot. Bonds9

About CID 24846519

CID 24846519 (PubChem CID 24846519) has the molecular formula C35H36N6NaO9S and a molecular weight of 739.76 g/mol.

Molecular Properties

Compound NameCID 24846519
PubChem CID24846519
Molecular FormulaC35H36N6NaO9S
Molecular Weight739.76 g/mol
Exact Mass739.22
IUPAC Name—
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na]
InChIInChI=1S/C35H36N6O9S.Na/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41;/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50);/t24-,25+,26+,27-,33+;/m0./s1
InChIKeyZIOROJQROBYCKS-BGBPKXERSA-N
XLogP1.42
TPSA218.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.76
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(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-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24846524
sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24846536
(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-[[6-(4-acetamidophenyl)-2-oxo-1H-pyridine-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22819113
(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
(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
(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
sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24846523
(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
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

Frequently Asked Questions

What is the IUPAC name of CID 24846519?
The IUPAC name of CID 24846519 (CID 24846519) is not available.
What is the SMILES notation for CID 24846519?
The canonical SMILES for CID 24846519 is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na].
What is the InChIKey of CID 24846519?
The InChIKey is ZIOROJQROBYCKS-BGBPKXERSA-N. The full InChI is InChI=1S/C35H36N6O9S.Na/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41;/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50);/t24-,25+,26+,27-,33+;/m0./s1.
What are the key properties of CID 24846519?
CID 24846519 has a molecular weight of 739.76 g/mol, XLogP of 1.42, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24846519 is sourced from PubChem (CID 24846519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).