(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C27H33N5O8S3 — CID 166626021

IUPAC(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2sccc2NS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C27H33N5O8S3/c1-31(2)25(35)20-15-41-14-16-7-4-5-8-17(16)27(37)40-13-19(23(33)29-20)28-24(34)21-9-6-11-32(21)26(36)22-18(10-12-42-22)30-43(3,38)39/h4-5,7-8,10,12,19-21,30H,6,9,11,13-15H2,1-3H3,(H,28,34)(H,29,33)/t19-,20-,21+/m1/s1
InChIKeyOLJUJSIQYXSBJH-NJYVYQBISA-N
MW651.79 g/mol
LogP0.89
Rot. Bonds6

About (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166626021) has the molecular formula C27H33N5O8S3 and a molecular weight of 651.79 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
PubChem CID166626021
Molecular FormulaC27H33N5O8S3
Molecular Weight651.79 g/mol
Exact Mass651.15
IUPAC Name(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2sccc2NS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C27H33N5O8S3/c1-31(2)25(35)20-15-41-14-16-7-4-5-8-17(16)27(37)40-13-19(23(33)29-20)28-24(34)21-9-6-11-32(21)26(36)22-18(10-12-42-22)30-43(3,38)39/h4-5,7-8,10,12,19-21,30H,6,9,11,13-15H2,1-3H3,(H,28,34)(H,29,33)/t19-,20-,21+/m1/s1
InChIKeyOLJUJSIQYXSBJH-NJYVYQBISA-N
XLogP0.89
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide with MolForge

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Related Compounds

(5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166632390
3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-methylthiophene-2-carboxylic acid
CID 166626328
Methyl 3-(1-(methylsulfonyl)pyrrolidine-2-carboxamido)-5-phenylthiophene-2-carboxylate
CID 44116386
benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 132528534
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247663
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
Ethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16280771
methyl 3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate
CID 27422335
methyl 3-[[(2R)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-5-phenylthiophene-2-carboxylate
CID 27422341
ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41305484
ethyl 3-[[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41305487
Ethyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 49698331

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The IUPAC name of (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166626021) is (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.
What is the SMILES notation for (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The canonical SMILES for (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2sccc2NS(C)(=O)=O)C(=O)N1.
What is the InChIKey of (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The InChIKey is OLJUJSIQYXSBJH-NJYVYQBISA-N. The full InChI is InChI=1S/C27H33N5O8S3/c1-31(2)25(35)20-15-41-14-16-7-4-5-8-17(16)27(37)40-13-19(23(33)29-20)28-24(34)21-9-6-11-32(21)26(36)22-18(10-12-42-22)30-43(3,38)39/h4-5,7-8,10,12,19-21,30H,6,9,11,13-15H2,1-3H3,(H,28,34)(H,29,33)/t19-,20-,21+/m1/s1.
What are the key properties of (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 651.79 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166626021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).