(6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C57H50N6O7S2 — CID 57147225

IUPAC(6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=COCC1(NC(=O)C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N2C(C(=O)O)=C(N3CCCCC3)CS[C@H]21
InChIInChI=1S/C57H50N6O7S2/c64-39-69-38-55(52(68)63-49(51(66)67)47(37-71-53(55)63)62-34-20-7-21-35-62)59-50(65)48(61-70-57(43-28-14-4-15-29-43,44-30-16-5-17-31-44)45-32-18-6-19-33-45)46-36-72-54(58-46)60-56(40-22-8-1-9-23-40,41-24-10-2-11-25-41)42-26-12-3-13-27-42/h1-6,8-19,22-33,36,39,53H,7,20-21,34-35,37-38H2,(H,58,60)(H,59,65)(H,66,67)/t53-,55?/m0/s1
InChIKeyDRSSCGCKEJOPCC-NDXGCVBHSA-N
MW995.20 g/mol
LogP8.99
Rot. Bonds18

About (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57147225) has the molecular formula C57H50N6O7S2 and a molecular weight of 995.20 g/mol. Its IUPAC name is (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57147225
Molecular FormulaC57H50N6O7S2
Molecular Weight995.20 g/mol
Exact Mass994.32
IUPAC Name(6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=COCC1(NC(=O)C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N2C(C(=O)O)=C(N3CCCCC3)CS[C@H]21
InChIInChI=1S/C57H50N6O7S2/c64-39-69-38-55(52(68)63-49(51(66)67)47(37-71-53(55)63)62-34-20-7-21-35-62)59-50(65)48(61-70-57(43-28-14-4-15-29-43,44-30-16-5-17-31-44)45-32-18-6-19-33-45)46-36-72-54(58-46)60-56(40-22-8-1-9-23-40,41-24-10-2-11-25-41)42-26-12-3-13-27-42/h1-6,8-19,22-33,36,39,53H,7,20-21,34-35,37-38H2,(H,58,60)(H,59,65)(H,66,67)/t53-,55?/m0/s1
InChIKeyDRSSCGCKEJOPCC-NDXGCVBHSA-N
XLogP8.99
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.20
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10056462
2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
CID 57294159
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496
(6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57135418
(6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57177925
(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
(6R)-7-[[2-(2-methoxypropan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712370
benzhydryl (6S)-3-(chloromethyl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88669271
ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
CID 14807371
(2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
CID 170453471
benzhydryl (6R)-8-oxo-3-(pyrrolidine-1-carbonyloxymethyl)-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 173278080

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57147225) is (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=COCC1(NC(=O)C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N2C(C(=O)O)=C(N3CCCCC3)CS[C@H]21.
What is the InChIKey of (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DRSSCGCKEJOPCC-NDXGCVBHSA-N. The full InChI is InChI=1S/C57H50N6O7S2/c64-39-69-38-55(52(68)63-49(51(66)67)47(37-71-53(55)63)62-34-20-7-21-35-62)59-50(65)48(61-70-57(43-28-14-4-15-29-43,44-30-16-5-17-31-44)45-32-18-6-19-33-45)46-36-72-54(58-46)60-56(40-22-8-1-9-23-40,41-24-10-2-11-25-41)42-26-12-3-13-27-42/h1-6,8-19,22-33,36,39,53H,7,20-21,34-35,37-38H2,(H,58,60)(H,59,65)(H,66,67)/t53-,55?/m0/s1.
What are the key properties of (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 995.20 g/mol, XLogP of 8.99, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(formyloxymethyl)-8-oxo-3-piperidin-1-yl-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57147225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).