CID 173378084

C26H28N10NaO8S3 — CID 173378084

IUPAC—
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCC(=O)OC(C)(C)C)c4csc(N)n4)[C@H]3SC2)n2nc(C(N)=O)nc2n1.[Na]
InChIInChI=1S/C26H28N10O8S3.Na/c1-10-5-13(36-25(29-10)32-19(33-36)18(27)38)45-7-11-8-46-22-16(21(40)35(22)17(11)23(41)42)31-20(39)15(12-9-47-24(28)30-12)34-43-6-14(37)44-26(2,3)4;/h5,9,16,22H,6-8H2,1-4H3,(H2,27,38)(H2,28,30)(H,31,39)(H,41,42);/t16-,22-;/m1./s1
InChIKeyBHQGZXZCSAXPSB-BYYQELCVSA-N
MW727.76 g/mol
LogP-0.22
Rot. Bonds11

About CID 173378084

CID 173378084 (PubChem CID 173378084) has the molecular formula C26H28N10NaO8S3 and a molecular weight of 727.76 g/mol.

Molecular Properties

Compound NameCID 173378084
PubChem CID173378084
Molecular FormulaC26H28N10NaO8S3
Molecular Weight727.76 g/mol
Exact Mass727.12
IUPAC Name—
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCC(=O)OC(C)(C)C)c4csc(N)n4)[C@H]3SC2)n2nc(C(N)=O)nc2n1.[Na]
InChIInChI=1S/C26H28N10O8S3.Na/c1-10-5-13(36-25(29-10)32-19(33-36)18(27)38)45-7-11-8-46-22-16(21(40)35(22)17(11)23(41)42)31-20(39)15(12-9-47-24(28)30-12)34-43-6-14(37)44-26(2,3)4;/h5,9,16,22H,6-8H2,1-4H3,(H2,27,38)(H2,28,30)(H,31,39)(H,41,42);/t16-,22-;/m1./s1
InChIKeyBHQGZXZCSAXPSB-BYYQELCVSA-N
XLogP-0.22
TPSA259.68 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.76
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57230094
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57287307
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86744941
(6R,7R)-3-[(2-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86745220
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 88635134
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57322653
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88528381
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57276635
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy-(3,4,5-trihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88605110
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57145134
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86748852
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54554793

Frequently Asked Questions

What is the IUPAC name of CID 173378084?
The IUPAC name of CID 173378084 (CID 173378084) is not available.
What is the SMILES notation for CID 173378084?
The canonical SMILES for CID 173378084 is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCC(=O)OC(C)(C)C)c4csc(N)n4)[C@H]3SC2)n2nc(C(N)=O)nc2n1.[Na].
What is the InChIKey of CID 173378084?
The InChIKey is BHQGZXZCSAXPSB-BYYQELCVSA-N. The full InChI is InChI=1S/C26H28N10O8S3.Na/c1-10-5-13(36-25(29-10)32-19(33-36)18(27)38)45-7-11-8-46-22-16(21(40)35(22)17(11)23(41)42)31-20(39)15(12-9-47-24(28)30-12)34-43-6-14(37)44-26(2,3)4;/h5,9,16,22H,6-8H2,1-4H3,(H2,27,38)(H2,28,30)(H,31,39)(H,41,42);/t16-,22-;/m1./s1.
What are the key properties of CID 173378084?
CID 173378084 has a molecular weight of 727.76 g/mol, XLogP of -0.22, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173378084 is sourced from PubChem (CID 173378084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).