N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C22H30N4O4S — CID 167845142

IUPACN-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](N)CO)CC1
InChIInChI=1S/C22H30N4O4S/c1-14(2)11-17(24-20(28)19-12-15-5-3-4-6-18(15)31-19)22(30)26-9-7-25(8-10-26)21(29)16(23)13-27/h3-6,12,14,16-17,27H,7-11,13,23H2,1-2H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyMCFHSKCYWIUNSD-IAGOWNOFSA-N
MW446.57 g/mol
LogP1.04
Rot. Bonds7

About N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 167845142) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID167845142
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](N)CO)CC1
InChIInChI=1S/C22H30N4O4S/c1-14(2)11-17(24-20(28)19-12-15-5-3-4-6-18(15)31-19)22(30)26-9-7-25(8-10-26)21(29)16(23)13-27/h3-6,12,14,16-17,27H,7-11,13,23H2,1-2H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyMCFHSKCYWIUNSD-IAGOWNOFSA-N
XLogP1.04
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 69276327
N-[5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
CID 69277661
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 91226832
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
benzyl 4-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160506452
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 167845142) is N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](N)CO)CC1.
What is the InChIKey of N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is MCFHSKCYWIUNSD-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-14(2)11-17(24-20(28)19-12-15-5-3-4-6-18(15)31-19)22(30)26-9-7-25(8-10-26)21(29)16(23)13-27/h3-6,12,14,16-17,27H,7-11,13,23H2,1-2H3,(H,24,28)/t16-,17-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167845142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).