(5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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

C31H33N5O8S — CID 166635807

IUPAC(5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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)CN2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C31H33N5O8S/c1-34(2)30(42)23-17-45-16-18-8-3-4-9-19(18)31(43)44-15-22(26(38)33-23)32-27(39)24-12-7-13-35(24)25(37)14-36-28(40)20-10-5-6-11-21(20)29(36)41/h3-6,8-11,22-24H,7,12-17H2,1-2H3,(H,32,39)(H,33,38)/t22-,23-,24+/m1/s1
InChIKeyCEDWIMQXRUOBIF-SMIHKQSGSA-N
MW635.70 g/mol
LogP0.44
Rot. Bonds5

About (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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-[2-(1,3-dioxoisoindol-2-yl)acetyl]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 166635807) has the molecular formula C31H33N5O8S and a molecular weight of 635.70 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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-[2-(1,3-dioxoisoindol-2-yl)acetyl]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 CID166635807
Molecular FormulaC31H33N5O8S
Molecular Weight635.70 g/mol
Exact Mass635.20
IUPAC Name(5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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)CN2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C31H33N5O8S/c1-34(2)30(42)23-17-45-16-18-8-3-4-9-19(18)31(43)44-15-22(26(38)33-23)32-27(39)24-12-7-13-35(24)25(37)14-36-28(40)20-10-5-6-11-21(20)29(36)41/h3-6,8-11,22-24H,7,12-17H2,1-2H3,(H,32,39)(H,33,38)/t22-,23-,24+/m1/s1
InChIKeyCEDWIMQXRUOBIF-SMIHKQSGSA-N
XLogP0.44
TPSA162.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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

Keap1-Nrf2-IN-6
CID 162678570
Keap1-Nrf2-IN-5
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(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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2-Benzyloxycarbonylamino-3-methyl-pentanoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 3844891
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
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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
(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
(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
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CID 162678569

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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-[2-(1,3-dioxoisoindol-2-yl)acetyl]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 166635807) is (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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-[2-(1,3-dioxoisoindol-2-yl)acetyl]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-[2-(1,3-dioxoisoindol-2-yl)acetyl]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)CN2C(=O)c3ccccc3C2=O)C(=O)N1.
What is the InChIKey of (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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 CEDWIMQXRUOBIF-SMIHKQSGSA-N. The full InChI is InChI=1S/C31H33N5O8S/c1-34(2)30(42)23-17-45-16-18-8-3-4-9-19(18)31(43)44-15-22(26(38)33-23)32-27(39)24-12-7-13-35(24)25(37)14-36-28(40)20-10-5-6-11-21(20)29(36)41/h3-6,8-11,22-24H,7,12-17H2,1-2H3,(H,32,39)(H,33,38)/t22-,23-,24+/m1/s1.
What are the key properties of (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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-[2-(1,3-dioxoisoindol-2-yl)acetyl]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 635.70 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]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 166635807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).