benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C30H27ClN4O7S — CID 166060403

IUPACbenzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(/C=N/NC(=O)CNC(=O)c2ccc(O)c(O)c2Cl)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClN4O7S/c1-30(16-33-34-21(37)15-32-28(40)19-12-13-20(36)25(39)24(19)31)27(35-22(38)14-23(35)43-30)29(41)42-26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,26-27,36,39H,14-15H2,1H3,(H,32,40)(H,34,37)/b33-16+/t23-,27+,30+/m1/s1
InChIKeyICIQZLRHOCBDMZ-YQZHWILASA-N
MW623.09 g/mol
LogP3.35
Rot. Bonds9

About benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 166060403) has the molecular formula C30H27ClN4O7S and a molecular weight of 623.09 g/mol. Its IUPAC name is benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID166060403
Molecular FormulaC30H27ClN4O7S
Molecular Weight623.09 g/mol
Exact Mass622.13
IUPAC Namebenzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(/C=N/NC(=O)CNC(=O)c2ccc(O)c(O)c2Cl)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClN4O7S/c1-30(16-33-34-21(37)15-32-28(40)19-12-13-20(36)25(39)24(19)31)27(35-22(38)14-23(35)43-30)29(41)42-26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,26-27,36,39H,14-15H2,1H3,(H,32,40)(H,34,37)/b33-16+/t23-,27+,30+/m1/s1
InChIKeyICIQZLRHOCBDMZ-YQZHWILASA-N
XLogP3.35
TPSA157.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.09
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 166060403) is benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(/C=N/NC(=O)CNC(=O)c2ccc(O)c(O)c2Cl)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ICIQZLRHOCBDMZ-YQZHWILASA-N. The full InChI is InChI=1S/C30H27ClN4O7S/c1-30(16-33-34-21(37)15-32-28(40)19-12-13-20(36)25(39)24(19)31)27(35-22(38)14-23(35)43-30)29(41)42-26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,26-27,36,39H,14-15H2,1H3,(H,32,40)(H,34,37)/b33-16+/t23-,27+,30+/m1/s1.
What are the key properties of benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 623.09 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,5R)-3-[(E)-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 166060403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).