tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate

C27H39N3O4S — CID 59477185

IUPACtert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39N3O4S/c1-18(2)16-21(29-25(32)23-17-19-10-6-7-12-22(19)35-23)24(31)28-14-13-20-11-8-9-15-30(20)26(33)34-27(3,4)5/h6-7,10,12,17-18,20-21H,8-9,11,13-16H2,1-5H3,(H,28,31)(H,29,32)/t20?,21-/m0/s1
InChIKeyGJNQUYXIILOPBJ-LBAQZLPGSA-N
MW501.69 g/mol
LogP5.34
Rot. Bonds8

About tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 59477185) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID59477185
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Nametert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39N3O4S/c1-18(2)16-21(29-25(32)23-17-19-10-6-7-12-22(19)35-23)24(31)28-14-13-20-11-8-9-15-30(20)26(33)34-27(3,4)5/h6-7,10,12,17-18,20-21H,8-9,11,13-16H2,1-5H3,(H,28,31)(H,29,32)/t20?,21-/m0/s1
InChIKeyGJNQUYXIILOPBJ-LBAQZLPGSA-N
XLogP5.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 158461367
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
CID 66967843
benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 162249981
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 90830780
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate (CID 59477185) is tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is GJNQUYXIILOPBJ-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-18(2)16-21(29-25(32)23-17-19-10-6-7-12-22(19)35-23)24(31)28-14-13-20-11-8-9-15-30(20)26(33)34-27(3,4)5/h6-7,10,12,17-18,20-21H,8-9,11,13-16H2,1-5H3,(H,28,31)(H,29,32)/t20?,21-/m0/s1.
What are the key properties of tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 501.69 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59477185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).