CID 59087095

C28H38B2FN10O5P2S2+ — CID 59087095

IUPAC—
SMILES[B]P(C)OC(=O)C1=C(C[n+]2cccc(N(CCCN(C)C)P([B])C)c2N=CC)CSC2C(NC(=O)/C(=N\OCF)c3nsc(NC)n3)C(=O)N12
InChIInChI=1S/C28H37B2FN10O5P2S2/c1-7-33-23-18(40(47(5)29)13-9-11-38(3)4)10-8-12-39(23)14-17-15-49-26-20(25(43)41(26)21(17)27(44)46-48(6)30)34-24(42)19(36-45-16-31)22-35-28(32-2)50-37-22/h7-8,10,12,20,26H,9,11,13-16H2,1-6H3,(H-,32,34,35,37,42)/p+1/b36-19-
InChIKeyVRMJNLYFMSKRQF-WBIBEUCMSA-O
MW761.38 g/mol
LogP2.11
Rot. Bonds17

About CID 59087095

CID 59087095 (PubChem CID 59087095) has the molecular formula C28H38B2FN10O5P2S2+ and a molecular weight of 761.38 g/mol.

Molecular Properties

Compound NameCID 59087095
PubChem CID59087095
Molecular FormulaC28H38B2FN10O5P2S2+
Molecular Weight761.38 g/mol
Exact Mass761.21
IUPAC Name—
SMILES[B]P(C)OC(=O)C1=C(C[n+]2cccc(N(CCCN(C)C)P([B])C)c2N=CC)CSC2C(NC(=O)/C(=N\OCF)c3nsc(NC)n3)C(=O)N12
InChIInChI=1S/C28H37B2FN10O5P2S2/c1-7-33-23-18(40(47(5)29)13-9-11-38(3)4)10-8-12-39(23)14-17-15-49-26-20(25(43)41(26)21(17)27(44)46-48(6)30)34-24(42)19(36-45-16-31)22-35-28(32-2)50-37-22/h7-8,10,12,20,26H,9,11,13-16H2,1-6H3,(H-,32,34,35,37,42)/p+1/b36-19-
InChIKeyVRMJNLYFMSKRQF-WBIBEUCMSA-O
XLogP2.11
TPSA157.83 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 59087095 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 59087081
CID 59087081
(4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59038983
(4-methoxyphenyl)methyl 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[2-(dimethylaminomethylideneamino)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172918274
7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-butylimidazo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59087091
(6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131717277
(4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
CID 10898219
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[2-(2-hydroxyethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88717205
3-[[1-(2-amino-2-oxoethyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 74062924
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-ethylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54029912
(6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88633262
3-[[1-[(2S)-2-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11050277
3-[[1-[(3S)-3-aminobutyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11135766

Frequently Asked Questions

What is the IUPAC name of CID 59087095?
The IUPAC name of CID 59087095 (CID 59087095) is not available.
What is the SMILES notation for CID 59087095?
The canonical SMILES for CID 59087095 is [B]P(C)OC(=O)C1=C(C[n+]2cccc(N(CCCN(C)C)P([B])C)c2N=CC)CSC2C(NC(=O)/C(=N\OCF)c3nsc(NC)n3)C(=O)N12.
What is the InChIKey of CID 59087095?
The InChIKey is VRMJNLYFMSKRQF-WBIBEUCMSA-O. The full InChI is InChI=1S/C28H37B2FN10O5P2S2/c1-7-33-23-18(40(47(5)29)13-9-11-38(3)4)10-8-12-39(23)14-17-15-49-26-20(25(43)41(26)21(17)27(44)46-48(6)30)34-24(42)19(36-45-16-31)22-35-28(32-2)50-37-22/h7-8,10,12,20,26H,9,11,13-16H2,1-6H3,(H-,32,34,35,37,42)/p+1/b36-19-.
What are the key properties of CID 59087095?
CID 59087095 has a molecular weight of 761.38 g/mol, XLogP of 2.11, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59087095 is sourced from PubChem (CID 59087095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).