(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide

C28H33FN4O4S — CID 90873432

IUPAC(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NC1CCCN(C(=O)Nc2ccccc2F)C[C@@H]1O
InChIInChI=1S/C28H33FN4O4S/c1-17(2)14-22(31-27(36)25-15-18-8-3-6-12-24(18)38-25)26(35)30-21-11-7-13-33(16-23(21)34)28(37)32-20-10-5-4-9-19(20)29/h3-6,8-10,12,15,17,21-23,34H,7,11,13-14,16H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)/t21?,22?,23-/m0/s1
InChIKeyPDWOEUYIVFPUGI-VNXZQDSDSA-N
MW540.66 g/mol
LogP4.36
Rot. Bonds7

About (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide

(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide (PubChem CID 90873432) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide
PubChem CID90873432
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NC1CCCN(C(=O)Nc2ccccc2F)C[C@@H]1O
InChIInChI=1S/C28H33FN4O4S/c1-17(2)14-22(31-27(36)25-15-18-8-3-6-12-24(18)38-25)26(35)30-21-11-7-13-33(16-23(21)34)28(37)32-20-10-5-4-9-19(20)29/h3-6,8-10,12,15,17,21-23,34H,7,11,13-14,16H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)/t21?,22?,23-/m0/s1
InChIKeyPDWOEUYIVFPUGI-VNXZQDSDSA-N
XLogP4.36
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199359
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
3-N-(2-amino-1-cyclopropylethyl)-1-N-(2-fluorophenyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119614252
N-(2-amino-1-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 106737595

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide?
The IUPAC name of (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide (CID 90873432) is (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide.
What is the SMILES notation for (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide?
The canonical SMILES for (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NC1CCCN(C(=O)Nc2ccccc2F)C[C@@H]1O.
What is the InChIKey of (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide?
The InChIKey is PDWOEUYIVFPUGI-VNXZQDSDSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-17(2)14-22(31-27(36)25-15-18-8-3-6-12-24(18)38-25)26(35)30-21-11-7-13-33(16-23(21)34)28(37)32-20-10-5-4-9-19(20)29/h3-6,8-10,12,15,17,21-23,34H,7,11,13-14,16H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)/t21?,22?,23-/m0/s1.
What are the key properties of (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide?
(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide is sourced from PubChem (CID 90873432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).