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

C25H32N4O8S — CID 166626528

IUPAC4-[(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
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)O)C(=O)N1
InChIInChI=1S/C25H32N4O8S/c1-28(2)24(35)18-14-38-13-15-6-3-4-7-16(15)25(36)37-12-17(22(33)27-18)26-23(34)19-8-5-11-29(19)20(30)9-10-21(31)32/h3-4,6-7,17-19H,5,8-14H2,1-2H3,(H,26,34)(H,27,33)(H,31,32)/t17-,18-,19+/m1/s1
InChIKeyGNRPOAJATSFVLW-QRVBRYPASA-N
MW548.62 g/mol
LogP0.00
Rot. Bonds6

About 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

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 (PubChem CID 166626528) has the molecular formula C25H32N4O8S and a molecular weight of 548.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID166626528
Molecular FormulaC25H32N4O8S
Molecular Weight548.62 g/mol
Exact Mass548.19
IUPAC Name4-[(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
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)O)C(=O)N1
InChIInChI=1S/C25H32N4O8S/c1-28(2)24(35)18-14-38-13-15-6-3-4-7-16(15)25(36)37-12-17(22(33)27-18)26-23(34)19-8-5-11-29(19)20(30)9-10-21(31)32/h3-4,6-7,17-19H,5,8-14H2,1-2H3,(H,26,34)(H,27,33)(H,31,32)/t17-,18-,19+/m1/s1
InChIKeyGNRPOAJATSFVLW-QRVBRYPASA-N
XLogP0.00
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
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-[(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
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
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3lambda4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166635005
3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
CID 162678569
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is GNRPOAJATSFVLW-QRVBRYPASA-N. The full InChI is InChI=1S/C25H32N4O8S/c1-28(2)24(35)18-14-38-13-15-6-3-4-7-16(15)25(36)37-12-17(22(33)27-18)26-23(34)19-8-5-11-29(19)20(30)9-10-21(31)32/h3-4,6-7,17-19H,5,8-14H2,1-2H3,(H,26,34)(H,27,33)(H,31,32)/t17-,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 548.62 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166626528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).