2-[(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]benzoic acid

C29H32N4O8S — CID 166627550

IUPAC2-[(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]benzoic acid
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)O)C(=O)N1
InChIInChI=1S/C29H32N4O8S/c1-32(2)27(37)22-16-42-15-17-8-3-4-9-18(17)29(40)41-14-21(24(34)31-22)30-25(35)23-12-7-13-33(23)26(36)19-10-5-6-11-20(19)28(38)39/h3-6,8-11,21-23H,7,12-16H2,1-2H3,(H,30,35)(H,31,34)(H,38,39)/t21-,22-,23+/m1/s1
InChIKeyZIYXBEWESNLNKO-ZLNRFVROSA-N
MW596.66 g/mol
LogP1.15
Rot. Bonds5

About 2-[(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]benzoic acid

2-[(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]benzoic acid (PubChem CID 166627550) has the molecular formula C29H32N4O8S and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-[(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]benzoic acid.

Molecular Properties

Compound Name2-[(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]benzoic acid
PubChem CID166627550
Molecular FormulaC29H32N4O8S
Molecular Weight596.66 g/mol
Exact Mass596.19
IUPAC Name2-[(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]benzoic acid
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)O)C(=O)N1
InChIInChI=1S/C29H32N4O8S/c1-32(2)27(37)22-16-42-15-17-8-3-4-9-18(17)29(40)41-14-21(24(34)31-22)30-25(35)23-12-7-13-33(23)26(36)19-10-5-6-11-20(19)28(38)39/h3-6,8-11,21-23H,7,12-16H2,1-2H3,(H,30,35)(H,31,34)(H,38,39)/t21-,22-,23+/m1/s1
InChIKeyZIYXBEWESNLNKO-ZLNRFVROSA-N
XLogP1.15
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(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]benzoic 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-[(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
(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166627008
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

Frequently Asked Questions

What is the IUPAC name of 2-[(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]benzoic acid?
The IUPAC name of 2-[(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]benzoic acid (CID 166627550) is 2-[(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]benzoic acid.
What is the SMILES notation for 2-[(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]benzoic acid?
The canonical SMILES for 2-[(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]benzoic acid is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)O)C(=O)N1.
What is the InChIKey of 2-[(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]benzoic acid?
The InChIKey is ZIYXBEWESNLNKO-ZLNRFVROSA-N. The full InChI is InChI=1S/C29H32N4O8S/c1-32(2)27(37)22-16-42-15-17-8-3-4-9-18(17)29(40)41-14-21(24(34)31-22)30-25(35)23-12-7-13-33(23)26(36)19-10-5-6-11-20(19)28(38)39/h3-6,8-11,21-23H,7,12-16H2,1-2H3,(H,30,35)(H,31,34)(H,38,39)/t21-,22-,23+/m1/s1.
What are the key properties of 2-[(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]benzoic acid?
2-[(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]benzoic acid has a molecular weight of 596.66 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]benzoic acid is sourced from PubChem (CID 166627550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).