(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C40H47N7O14S2 — CID 118380215

IUPAC(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)O1
InChIInChI=1S/C40H47N7O14S2/c1-38(2,3)59-35(51)41-19-25-20-46(37(53)57-25)21-27-29(32(49)47(27)63(54,55)56)43-31(48)28(26-22-62-34(42-26)44-36(52)60-39(4,5)6)45-61-40(17-18-40)33(50)58-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,25,27,29-30H,17-21H2,1-6H3,(H,41,51)(H,43,48)(H,42,44,52)(H,54,55,56)/b45-28+/t25-,27-,29+/m1/s1
InChIKeyYVHTXQRJMGNCMN-IOVGJUSOSA-N
MW913.98 g/mol
LogP3.92
Rot. Bonds15

About (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 118380215) has the molecular formula C40H47N7O14S2 and a molecular weight of 913.98 g/mol. Its IUPAC name is (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
PubChem CID118380215
Molecular FormulaC40H47N7O14S2
Molecular Weight913.98 g/mol
Exact Mass913.26
IUPAC Name(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)O1
InChIInChI=1S/C40H47N7O14S2/c1-38(2,3)59-35(51)41-19-25-20-46(37(53)57-25)21-27-29(32(49)47(27)63(54,55)56)43-31(48)28(26-22-62-34(42-26)44-36(52)60-39(4,5)6)45-61-40(17-18-40)33(50)58-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,25,27,29-30H,17-21H2,1-6H3,(H,41,51)(H,43,48)(H,42,44,52)(H,54,55,56)/b45-28+/t25-,27-,29+/m1/s1
InChIKeyYVHTXQRJMGNCMN-IOVGJUSOSA-N
XLogP3.92
TPSA270.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.98
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid with MolForge

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Related Compounds

(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 131733745
(2R,3S)-3-[[(2E)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 131733766
(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 131733817
(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 131733799
(3S,4R)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-oxo-4-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid
CID 118379384
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 118380072
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 140689335
(2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 139562104
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
CID 141462910
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118393945
benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 153349476
benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 118379358

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 118380215) is (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)O1.
What is the InChIKey of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is YVHTXQRJMGNCMN-IOVGJUSOSA-N. The full InChI is InChI=1S/C40H47N7O14S2/c1-38(2,3)59-35(51)41-19-25-20-46(37(53)57-25)21-27-29(32(49)47(27)63(54,55)56)43-31(48)28(26-22-62-34(42-26)44-36(52)60-39(4,5)6)45-61-40(17-18-40)33(50)58-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,25,27,29-30H,17-21H2,1-6H3,(H,41,51)(H,43,48)(H,42,44,52)(H,54,55,56)/b45-28+/t25-,27-,29+/m1/s1.
What are the key properties of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 913.98 g/mol, XLogP of 3.92, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 118380215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).