N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide

C24H27N3O5S — CID 163450345

IUPACN-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](CC(=O)NC(C(=O)[C@H]2CC(=O)NC2=O)C(C)C)c2ccccc2)s1
InChIInChI=1S/C24H27N3O5S/c1-13(2)21(22(30)16-11-19(28)27-23(16)31)26-20(29)12-17(15-7-5-4-6-8-15)25-24(32)18-10-9-14(3)33-18/h4-10,13,16-17,21H,11-12H2,1-3H3,(H,25,32)(H,26,29)(H,27,28,31)/t16-,17+,21?/m1/s1
InChIKeyBGBFWUPVOBPPHL-LXMSXWCSSA-N
MW469.56 g/mol
LogP2.29
Rot. Bonds9

About N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide

N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide (PubChem CID 163450345) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide
PubChem CID163450345
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](CC(=O)NC(C(=O)[C@H]2CC(=O)NC2=O)C(C)C)c2ccccc2)s1
InChIInChI=1S/C24H27N3O5S/c1-13(2)21(22(30)16-11-19(28)27-23(16)31)26-20(29)12-17(15-7-5-4-6-8-15)25-24(32)18-10-9-14(3)33-18/h4-10,13,16-17,21H,11-12H2,1-3H3,(H,25,32)(H,26,29)(H,27,28,31)/t16-,17+,21?/m1/s1
InChIKeyBGBFWUPVOBPPHL-LXMSXWCSSA-N
XLogP2.29
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide with MolForge

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
benzene;N-[3-[[1-(2,5-dioxopyrrolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]quinoline-3-carboxamide
CID 142867247
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 142867218
4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 58685685
(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide
CID 11353021
(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 12070238
(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide
CID 68999397
(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide
CID 59752827
(3S)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 59752740
3-[(5-ethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43351346
3-chloro-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 58685711
3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43092663

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide (CID 163450345) is N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N[C@@H](CC(=O)NC(C(=O)[C@H]2CC(=O)NC2=O)C(C)C)c2ccccc2)s1.
What is the InChIKey of N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide?
The InChIKey is BGBFWUPVOBPPHL-LXMSXWCSSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-13(2)21(22(30)16-11-19(28)27-23(16)31)26-20(29)12-17(15-7-5-4-6-8-15)25-24(32)18-10-9-14(3)33-18/h4-10,13,16-17,21H,11-12H2,1-3H3,(H,25,32)(H,26,29)(H,27,28,31)/t16-,17+,21?/m1/s1.
What are the key properties of N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide?
N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[[1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 163450345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).