4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid

C31H36N4O8S — CID 166625287

IUPAC4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C31H36N4O8S/c1-17-13-19(10-11-20(17)30(40)41)21-7-5-8-22-23(21)15-44-16-25(29(39)34(3)4)33-27(37)24(14-43-31(22)42)32-28(38)26-9-6-12-35(26)18(2)36/h5,7-8,10-11,13,24-26H,6,9,12,14-16H2,1-4H3,(H,32,38)(H,33,37)(H,40,41)/t24-,25-,26+/m1/s1
InChIKeyAVJSDFBGUYPLOH-CYXNTTPDSA-N
MW624.72 g/mol
LogP1.83
Rot. Bonds5

About 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid

4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid (PubChem CID 166625287) has the molecular formula C31H36N4O8S and a molecular weight of 624.72 g/mol. Its IUPAC name is 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid
PubChem CID166625287
Molecular FormulaC31H36N4O8S
Molecular Weight624.72 g/mol
Exact Mass624.23
IUPAC Name4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C31H36N4O8S/c1-17-13-19(10-11-20(17)30(40)41)21-7-5-8-22-23(21)15-44-16-25(29(39)34(3)4)33-27(37)24(14-43-31(22)42)32-28(38)26-9-6-12-35(26)18(2)36/h5,7-8,10-11,13,24-26H,6,9,12,14-16H2,1-4H3,(H,32,38)(H,33,37)(H,40,41)/t24-,25-,26+/m1/s1
InChIKeyAVJSDFBGUYPLOH-CYXNTTPDSA-N
XLogP1.83
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

Keap1-Nrf2-IN-6
CID 162678570
Keap1-Nrf2-IN-5
CID 155289301
(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 162678567
Naphthalene-2-carboxylic acid (3R,5S)-1-{(S)-2-[(R)-2-(5-carboxy-pentanoylamino)-3-methyl-butyrylamino]-3-methyl-butyryl}-5-((S)-1-formyl-propylcarbamoyl)-pyrrolidin-3-yl ester
CID 44353016
Naphthalene-2-carboxylic acid (S)-1-{(S)-2-[(S)-2-(5-carboxy-pentanoylamino)-3-methyl-butyrylamino]-3-methyl-butyryl}-5-(1-formyl-propylcarbamoyl)-pyrrolidin-3-yl ester
CID 44392870
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methoxybenzoic acid
CID 166625271
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-fluorobenzoic acid
CID 166625900
4-[(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]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 166626528
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-nitrobenzoic acid
CID 166628435
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2,6-dimethylbenzoic acid
CID 166630382
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-(trifluoromethyl)benzoic acid
CID 166631352
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2,6-difluorobenzoic acid
CID 166632698

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid (CID 166625287) is 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid?
The InChIKey is AVJSDFBGUYPLOH-CYXNTTPDSA-N. The full InChI is InChI=1S/C31H36N4O8S/c1-17-13-19(10-11-20(17)30(40)41)21-7-5-8-22-23(21)15-44-16-25(29(39)34(3)4)33-27(37)24(14-43-31(22)42)32-28(38)26-9-6-12-35(26)18(2)36/h5,7-8,10-11,13,24-26H,6,9,12,14-16H2,1-4H3,(H,32,38)(H,33,37)(H,40,41)/t24-,25-,26+/m1/s1.
What are the key properties of 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid?
4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid has a molecular weight of 624.72 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]-2-methylbenzoic acid is sourced from PubChem (CID 166625287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).