(6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C70H62N6O16S3 — CID 57104148

IUPAC(6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOCCOCOc1ccc(C(ON=C(C(=O)N[C@]2(C=S)C(=O)N3C(C(=O)O)=C(c4ncc(-c5ccc(O)c(O)c5)o4)CS[C@H]32)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC
InChIInChI=1S/C70H62N6O16S3/c1-84-32-34-86-42-88-55-31-29-47(37-56(55)89-43-87-35-33-85-2)61(65(82)91-60(44-18-8-3-9-19-44)45-20-10-4-11-21-45)92-75-58(52-40-95-68(72-52)74-70(48-22-12-5-13-23-48,49-24-14-6-15-25-49)50-26-16-7-17-27-50)62(79)73-69(41-93)66(83)76-59(64(80)81)51(39-94-67(69)76)63-71-38-57(90-63)46-28-30-53(77)54(78)36-46/h3-31,36-38,40-41,60-61,67,77-78H,32-35,39,42-43H2,1-2H3,(H,72,74)(H,73,79)(H,80,81)/t61?,67-,69+/m0/s1
InChIKeyAAYHLBGGTPKADJ-BOZWTSOESA-N
MW1339.49 g/mol
LogP10.67
Rot. Bonds31

About (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57104148) has the molecular formula C70H62N6O16S3 and a molecular weight of 1339.49 g/mol. Its IUPAC name is (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57104148
Molecular FormulaC70H62N6O16S3
Molecular Weight1339.49 g/mol
Exact Mass1338.34
IUPAC Name(6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOCCOCOc1ccc(C(ON=C(C(=O)N[C@]2(C=S)C(=O)N3C(C(=O)O)=C(c4ncc(-c5ccc(O)c(O)c5)o4)CS[C@H]32)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC
InChIInChI=1S/C70H62N6O16S3/c1-84-32-34-86-42-88-55-31-29-47(37-56(55)89-43-87-35-33-85-2)61(65(82)91-60(44-18-8-3-9-19-44)45-20-10-4-11-21-45)92-75-58(52-40-95-68(72-52)74-70(48-22-12-5-13-23-48,49-24-14-6-15-25-49)50-26-16-7-17-27-50)62(79)73-69(41-93)66(83)76-59(64(80)81)51(39-94-67(69)76)63-71-38-57(90-63)46-28-30-53(77)54(78)36-46/h3-31,36-38,40-41,60-61,67,77-78H,32-35,39,42-43H2,1-2H3,(H,72,74)(H,73,79)(H,80,81)/t61?,67-,69+/m0/s1
InChIKeyAAYHLBGGTPKADJ-BOZWTSOESA-N
XLogP10.67
TPSA281.39 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.49
LogP ≤ 510.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57104148) is (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCCOCOc1ccc(C(ON=C(C(=O)N[C@]2(C=S)C(=O)N3C(C(=O)O)=C(c4ncc(-c5ccc(O)c(O)c5)o4)CS[C@H]32)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC.
What is the InChIKey of (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AAYHLBGGTPKADJ-BOZWTSOESA-N. The full InChI is InChI=1S/C70H62N6O16S3/c1-84-32-34-86-42-88-55-31-29-47(37-56(55)89-43-87-35-33-85-2)61(65(82)91-60(44-18-8-3-9-19-44)45-20-10-4-11-21-45)92-75-58(52-40-95-68(72-52)74-70(48-22-12-5-13-23-48,49-24-14-6-15-25-49)50-26-16-7-17-27-50)62(79)73-69(41-93)66(83)76-59(64(80)81)51(39-94-67(69)76)63-71-38-57(90-63)46-28-30-53(77)54(78)36-46/h3-31,36-38,40-41,60-61,67,77-78H,32-35,39,42-43H2,1-2H3,(H,72,74)(H,73,79)(H,80,81)/t61?,67-,69+/m0/s1.
What are the key properties of (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1339.49 g/mol, XLogP of 10.67, 31 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[5-(3,4-dihydroxyphenyl)-1,3-oxazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57104148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).