(4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C66H57N11O11S4 — CID 139680376

IUPAC(4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nnc(N)s3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCc4nnc(-c5cc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)cn5)o4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C66H57N11O11S4/c1-81-47-25-19-40(20-26-47)33-84-52-31-50(68-32-53(52)85-34-41-21-27-48(82-2)28-22-41)59-73-72-54(88-59)36-87-76-55(51-39-90-64(69-51)71-66(44-13-7-4-8-14-44,45-15-9-5-10-16-45)46-17-11-6-12-18-46)58(78)70-56-60(79)77-57(62(80)86-35-42-23-29-49(83-3)30-24-42)43(37-89-61(56)77)38-91-65-75-74-63(67)92-65/h4-32,39,56,61H,33-38H2,1-3H3,(H2,67,74)(H,69,71)(H,70,78)/b76-55-/t56-,61-/m1/s1
InChIKeyBFOCRVLDFUXZRL-OJLWAKJJSA-N
MW1308.52 g/mol
LogP10.72
Rot. Bonds27

About (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680376) has the molecular formula C66H57N11O11S4 and a molecular weight of 1308.52 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139680376
Molecular FormulaC66H57N11O11S4
Molecular Weight1308.52 g/mol
Exact Mass1307.31
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nnc(N)s3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCc4nnc(-c5cc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)cn5)o4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C66H57N11O11S4/c1-81-47-25-19-40(20-26-47)33-84-52-31-50(68-32-53(52)85-34-41-21-27-48(82-2)28-22-41)59-73-72-54(88-59)36-87-76-55(51-39-90-64(69-51)71-66(44-13-7-4-8-14-44,45-15-9-5-10-16-45)46-17-11-6-12-18-46)58(78)70-56-60(79)77-57(62(80)86-35-42-23-29-49(83-3)30-24-42)43(37-89-61(56)77)38-91-65-75-74-63(67)92-65/h4-32,39,56,61H,33-38H2,1-3H3,(H2,67,74)(H,69,71)(H,70,78)/b76-55-/t56-,61-/m1/s1
InChIKeyBFOCRVLDFUXZRL-OJLWAKJJSA-N
XLogP10.72
TPSA271.98 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.52
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-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 (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680376) is (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nnc(N)s3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCc4nnc(-c5cc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)cn5)o4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BFOCRVLDFUXZRL-OJLWAKJJSA-N. The full InChI is InChI=1S/C66H57N11O11S4/c1-81-47-25-19-40(20-26-47)33-84-52-31-50(68-32-53(52)85-34-41-21-27-48(82-2)28-22-41)59-73-72-54(88-59)36-87-76-55(51-39-90-64(69-51)71-66(44-13-7-4-8-14-44,45-15-9-5-10-16-45)46-17-11-6-12-18-46)58(78)70-56-60(79)77-57(62(80)86-35-42-23-29-49(83-3)30-24-42)43(37-89-61(56)77)38-91-65-75-74-63(67)92-65/h4-32,39,56,61H,33-38H2,1-3H3,(H2,67,74)(H,69,71)(H,70,78)/b76-55-/t56-,61-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1308.52 g/mol, XLogP of 10.72, 27 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139680376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).