(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C48H42N6O10S5 — CID 57010208

IUPAC(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3s[nH]c(=O)c3C(=O)O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)Sc1ccccc1
InChIInChI=1S/C48H42N6O10S5/c1-47(2,3)63-43(62)44(68-31-22-14-7-15-23-31)64-52-34(32-26-67-46(49-32)51-48(28-16-8-4-9-17-28,29-18-10-5-11-19-29)30-20-12-6-13-21-30)38(56)50-35-39(57)54-36(42(60)61)27(24-65-40(35)54)25-66-45-33(41(58)59)37(55)53-69-45/h4-23,26,35,40,44H,24-25H2,1-3H3,(H,49,51)(H,50,56)(H,53,55)(H,58,59)(H,60,61)/t35-,40+,44-/m1/s1
InChIKeyLNDXHBSFNIRCBN-HOPMZIQWSA-N
MW1023.23 g/mol
LogP7.71
Rot. Bonds18

About (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57010208) has the molecular formula C48H42N6O10S5 and a molecular weight of 1023.23 g/mol. Its IUPAC name is (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57010208
Molecular FormulaC48H42N6O10S5
Molecular Weight1023.23 g/mol
Exact Mass1022.16
IUPAC Name(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3s[nH]c(=O)c3C(=O)O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)Sc1ccccc1
InChIInChI=1S/C48H42N6O10S5/c1-47(2,3)63-43(62)44(68-31-22-14-7-15-23-31)64-52-34(32-26-67-46(49-32)51-48(28-16-8-4-9-17-28,29-18-10-5-11-19-29)30-20-12-6-13-21-30)38(56)50-35-39(57)54-36(42(60)61)27(24-65-40(35)54)25-66-45-33(41(58)59)37(55)53-69-45/h4-23,26,35,40,44H,24-25H2,1-3H3,(H,49,51)(H,50,56)(H,53,55)(H,58,59)(H,60,61)/t35-,40+,44-/m1/s1
InChIKeyLNDXHBSFNIRCBN-HOPMZIQWSA-N
XLogP7.71
TPSA229.68 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.23
LogP ≤ 57.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10102899
5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium
CID 10351487
(6S)-3-(chloromethyl)-8-oxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57240126
(6R)-3-(chloromethyl)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973039
(6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714584
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15166627
(6R,7R)-3-(iodomethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57070927
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy(pyridin-3-yl)methoxy]iminoacetyl]amino]-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57076457
(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88652082
(6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-(methylamino)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13262016
(6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide
CID 88651928
(6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265306

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57010208) is (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)[C@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3s[nH]c(=O)c3C(=O)O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)Sc1ccccc1.
What is the InChIKey of (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LNDXHBSFNIRCBN-HOPMZIQWSA-N. The full InChI is InChI=1S/C48H42N6O10S5/c1-47(2,3)63-43(62)44(68-31-22-14-7-15-23-31)64-52-34(32-26-67-46(49-32)51-48(28-16-8-4-9-17-28,29-18-10-5-11-19-29)30-20-12-6-13-21-30)38(56)50-35-39(57)54-36(42(60)61)27(24-65-40(35)54)25-66-45-33(41(58)59)37(55)53-69-45/h4-23,26,35,40,44H,24-25H2,1-3H3,(H,49,51)(H,50,56)(H,53,55)(H,58,59)(H,60,61)/t35-,40+,44-/m1/s1.
What are the key properties of (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1023.23 g/mol, XLogP of 7.71, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57010208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).