(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H35ClN10O6S2 — CID 129204536

IUPAC(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(/C1=C(SC(=N1)N)Cl)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C5N4CCN5CC6=CC=C(C=C6)C(=O)NN7CCCCC7)C(=O)[O-]
InChIInChI=1S/C32H35ClN10O6S2/c1-49-38-23(22-26(33)51-32(34)36-22)28(45)35-24-29(46)43-25(31(47)48)20(17-50-30(24)43)16-41-12-9-21-39(13-14-42(21)41)15-18-5-7-19(8-6-18)27(44)37-40-10-3-2-4-11-40/h5-9,12,24,30H,2-4,10-11,13-17H2,1H3,(H4-,34,35,36,37,44,45,47,48)/b38-23-/t24-,30-/m1/s1
InChIKeyMNTCJRJZRXYRGY-HPHMWFOHSA-N
MW755.30 g/mol
LogP2.10
Rot. Bonds10

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204536) has the molecular formula C32H35ClN10O6S2 and a molecular weight of 755.30 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID129204536
Molecular FormulaC32H35ClN10O6S2
Molecular Weight755.30 g/mol
Exact Mass754.19
IUPAC Name(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(/C1=C(SC(=N1)N)Cl)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C5N4CCN5CC6=CC=C(C=C6)C(=O)NN7CCCCC7)C(=O)[O-]
InChIInChI=1S/C32H35ClN10O6S2/c1-49-38-23(22-26(33)51-32(34)36-22)28(45)35-24-29(46)43-25(31(47)48)20(17-50-30(24)43)16-41-12-9-21-39(13-14-42(21)41)15-18-5-7-19(8-6-18)27(44)37-40-10-3-2-4-11-40/h5-9,12,24,30H,2-4,10-11,13-17H2,1H3,(H4-,34,35,36,37,44,45,47,48)/b38-23-/t24-,30-/m1/s1
InChIKeyMNTCJRJZRXYRGY-HPHMWFOHSA-N
XLogP2.10
TPSA248.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms51
Complexity1420

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.30
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204536) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C1=C(SC(=N1)N)Cl)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C5N4CCN5CC6=CC=C(C=C6)C(=O)NN7CCCCC7)C(=O)[O-].
What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MNTCJRJZRXYRGY-HPHMWFOHSA-N. The full InChI is InChI=1S/C32H35ClN10O6S2/c1-49-38-23(22-26(33)51-32(34)36-22)28(45)35-24-29(46)43-25(31(47)48)20(17-50-30(24)43)16-41-12-9-21-39(13-14-42(21)41)15-18-5-7-19(8-6-18)27(44)37-40-10-3-2-4-11-40/h5-9,12,24,30H,2-4,10-11,13-17H2,1H3,(H4-,34,35,36,37,44,45,47,48)/b38-23-/t24-,30-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 755.30 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).