(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C33H38N6O8S — CID 166627159

IUPAC(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)NC(C)(c3ccccc3)C2=O)C(=O)N1
InChIInChI=1S/C33H38N6O8S/c1-33(21-11-5-4-6-12-21)31(45)39(32(46)36-33)16-26(40)38-15-9-14-25(38)28(42)34-23-17-47-30(44)22-13-8-7-10-20(22)18-48-19-24(35-27(23)41)29(43)37(2)3/h4-8,10-13,23-25H,9,14-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,46)/t23-,24-,25+,33?/m1/s1
InChIKeyYPNFRFJAXYABQW-PSWDXXOQSA-N
MW678.77 g/mol
LogP0.61
Rot. Bonds6

About (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166627159) has the molecular formula C33H38N6O8S and a molecular weight of 678.77 g/mol. Its IUPAC name is (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
PubChem CID166627159
Molecular FormulaC33H38N6O8S
Molecular Weight678.77 g/mol
Exact Mass678.25
IUPAC Name(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)NC(C)(c3ccccc3)C2=O)C(=O)N1
InChIInChI=1S/C33H38N6O8S/c1-33(21-11-5-4-6-12-21)31(45)39(32(46)36-33)16-26(40)38-15-9-14-25(38)28(42)34-23-17-47-30(44)22-13-8-7-10-20(22)18-48-19-24(35-27(23)41)29(43)37(2)3/h4-8,10-13,23-25H,9,14-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,46)/t23-,24-,25+,33?/m1/s1
InChIKeyYPNFRFJAXYABQW-PSWDXXOQSA-N
XLogP0.61
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.77
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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

1-[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]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 166629215
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166631802
(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229
5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 3874337
5-methyl-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 136529802
N-cyclopentyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580741
5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 112802636
1-[1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 166197523
(5S)-5-(4-fluorophenyl)-5-methyl-3-[2-oxo-2-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 98765215
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
N-cyclohexyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580985
5-(4-chlorophenyl)-5-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 43027801

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166627159) is (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)NC(C)(c3ccccc3)C2=O)C(=O)N1.
What is the InChIKey of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The InChIKey is YPNFRFJAXYABQW-PSWDXXOQSA-N. The full InChI is InChI=1S/C33H38N6O8S/c1-33(21-11-5-4-6-12-21)31(45)39(32(46)36-33)16-26(40)38-15-9-14-25(38)28(42)34-23-17-47-30(44)22-13-8-7-10-20(22)18-48-19-24(35-27(23)41)29(43)37(2)3/h4-8,10-13,23-25H,9,14-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,46)/t23-,24-,25+,33?/m1/s1.
What are the key properties of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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 678.77 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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 166627159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).