(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid

C21H27N3O5S — CID 69048882

IUPAC(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H]1CN(C(=O)O)C[C@@H]1O
InChIInChI=1S/C21H27N3O5S/c1-12(2)7-15(19(26)22-9-14-10-24(21(28)29)11-16(14)25)23-20(27)18-8-13-5-3-4-6-17(13)30-18/h3-6,8,12,14-16,25H,7,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t14-,15+,16+/m1/s1
InChIKeyWYWAFLGOAKKFDG-PMPSAXMXSA-N
MW433.53 g/mol
LogP2.13
Rot. Bonds7

About (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid

(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 69048882) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID69048882
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H]1CN(C(=O)O)C[C@@H]1O
InChIInChI=1S/C21H27N3O5S/c1-12(2)7-15(19(26)22-9-14-10-24(21(28)29)11-16(14)25)23-20(27)18-8-13-5-3-4-6-17(13)30-18/h3-6,8,12,14-16,25H,7,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t14-,15+,16+/m1/s1
InChIKeyWYWAFLGOAKKFDG-PMPSAXMXSA-N
XLogP2.13
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160930799
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide
CID 90873432
N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11642719
tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
CID 59477185
[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 69276327
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11548931

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 69048882) is (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H]1CN(C(=O)O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is WYWAFLGOAKKFDG-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-12(2)7-15(19(26)22-9-14-10-24(21(28)29)11-16(14)25)23-20(27)18-8-13-5-3-4-6-17(13)30-18/h3-6,8,12,14-16,25H,7,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t14-,15+,16+/m1/s1.
What are the key properties of (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69048882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).