tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C40H50N8O10S2 — CID 144731022

IUPACtert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCOc1ccc(C/N=C(\N)C2=C(CSc3ccncc3)CO[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)c(OC)c1
InChIInChI=1S/C40H50N8O10S2/c1-38(2,3)56-35(51)40(7,8)58-47-28(26-21-60-36(44-26)46-37(52)57-39(4,5)6)32(49)45-29-33(50)48-30(23(19-55-34(29)48)20-59-25-13-15-42-16-14-25)31(41)43-18-22-11-12-24(53-9)17-27(22)54-10/h11-17,21,29,34H,18-20H2,1-10H3,(H2,41,43)(H,45,49)(H,44,46,52)/b47-28-/t29-,34-/m1/s1
InChIKeyRMABIGAAAFLHTM-SAVVVDAESA-N
MW867.02 g/mol
LogP5.03
Rot. Bonds15

About tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 144731022) has the molecular formula C40H50N8O10S2 and a molecular weight of 867.02 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
PubChem CID144731022
Molecular FormulaC40H50N8O10S2
Molecular Weight867.02 g/mol
Exact Mass866.31
IUPAC Nametert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCOc1ccc(C/N=C(\N)C2=C(CSc3ccncc3)CO[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)c(OC)c1
InChIInChI=1S/C40H50N8O10S2/c1-38(2,3)56-35(51)40(7,8)58-47-28(26-21-60-36(44-26)46-37(52)57-39(4,5)6)32(49)45-29-33(50)48-30(23(19-55-34(29)48)20-59-25-13-15-42-16-14-25)31(41)43-18-22-11-12-24(53-9)17-27(22)54-10/h11-17,21,29,34H,18-20H2,1-10H3,(H2,41,43)(H,45,49)(H,44,46,52)/b47-28-/t29-,34-/m1/s1
InChIKeyRMABIGAAAFLHTM-SAVVVDAESA-N
XLogP5.03
TPSA227.48 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.02
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 144731022) is tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is COc1ccc(C/N=C(\N)C2=C(CSc3ccncc3)CO[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The InChIKey is RMABIGAAAFLHTM-SAVVVDAESA-N. The full InChI is InChI=1S/C40H50N8O10S2/c1-38(2,3)56-35(51)40(7,8)58-47-28(26-21-60-36(44-26)46-37(52)57-39(4,5)6)32(49)45-29-33(50)48-30(23(19-55-34(29)48)20-59-25-13-15-42-16-14-25)31(41)43-18-22-11-12-24(53-9)17-27(22)54-10/h11-17,21,29,34H,18-20H2,1-10H3,(H2,41,43)(H,45,49)(H,44,46,52)/b47-28-/t29-,34-/m1/s1.
What are the key properties of tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 867.02 g/mol, XLogP of 5.03, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-[2-[[(6R,7S)-2-[N'-[(2,4-dimethoxyphenyl)methyl]carbamimidoyl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 144731022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).