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

C32H38N4O8S — CID 166630382

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]-2,6-dimethylbenzoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C32H38N4O8S/c1-17-12-20(13-18(2)27(17)31(41)42)21-8-6-9-22-23(21)15-45-16-25(30(40)35(4)5)34-28(38)24(14-44-32(22)43)33-29(39)26-10-7-11-36(26)19(3)37/h6,8-9,12-13,24-26H,7,10-11,14-16H2,1-5H3,(H,33,39)(H,34,38)(H,41,42)/t24-,25-,26+/m1/s1
InChIKeyVLECLGNJJVKOME-CYXNTTPDSA-N
MW638.74 g/mol
LogP2.14
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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid (PubChem CID 166630382) has the molecular formula C32H38N4O8S and a molecular weight of 638.74 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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid
PubChem CID166630382
Molecular FormulaC32H38N4O8S
Molecular Weight638.74 g/mol
Exact Mass638.24
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]-2,6-dimethylbenzoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C32H38N4O8S/c1-17-12-20(13-18(2)27(17)31(41)42)21-8-6-9-22-23(21)15-45-16-25(30(40)35(4)5)34-28(38)24(14-44-32(22)43)33-29(39)26-10-7-11-36(26)19(3)37/h6,8-9,12-13,24-26H,7,10-11,14-16H2,1-5H3,(H,33,39)(H,34,38)(H,41,42)/t24-,25-,26+/m1/s1
InChIKeyVLECLGNJJVKOME-CYXNTTPDSA-N
XLogP2.14
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 52.14
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]-2,6-dimethylbenzoic 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
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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-methylbenzoic acid
CID 166625287
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-(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
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5-[(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]thiophene-2-carboxylic acid
CID 166633721

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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid (CID 166630382) 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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(C)c(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]-2,6-dimethylbenzoic acid?
The InChIKey is VLECLGNJJVKOME-CYXNTTPDSA-N. The full InChI is InChI=1S/C32H38N4O8S/c1-17-12-20(13-18(2)27(17)31(41)42)21-8-6-9-22-23(21)15-45-16-25(30(40)35(4)5)34-28(38)24(14-44-32(22)43)33-29(39)26-10-7-11-36(26)19(3)37/h6,8-9,12-13,24-26H,7,10-11,14-16H2,1-5H3,(H,33,39)(H,34,38)(H,41,42)/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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid has a molecular weight of 638.74 g/mol, XLogP of 2.14, 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]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 166630382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).