5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid

C23H28N2O4S — CID 27526484

IUPAC5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCc1ccc(CNC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@@H](C)C3)cc1
InChIInChI=1S/C23H28N2O4S/c1-14-6-9-16(10-7-14)13-24-22(29)21-17-11-8-15(2)12-18(17)30-23(21)25-19(26)4-3-5-20(27)28/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyPZSZJXGDMKPIAE-OAHLLOKOSA-N
MW428.55 g/mol
LogP4.30
Rot. Bonds8

About 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid

5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 27526484) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID27526484
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCc1ccc(CNC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@@H](C)C3)cc1
InChIInChI=1S/C23H28N2O4S/c1-14-6-9-16(10-7-14)13-24-22(29)21-17-11-8-15(2)12-18(17)30-23(21)25-19(26)4-3-5-20(27)28/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyPZSZJXGDMKPIAE-OAHLLOKOSA-N
XLogP4.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377066
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 7297066
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45004399
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362
(6S)-N,N,6-trimethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1037574
2-[[(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 4-methylbenzoate
CID 27314614

Frequently Asked Questions

What is the IUPAC name of 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (CID 27526484) is 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is Cc1ccc(CNC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@@H](C)C3)cc1.
What is the InChIKey of 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PZSZJXGDMKPIAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14-6-9-16(10-7-14)13-24-22(29)21-17-11-8-15(2)12-18(17)30-23(21)25-19(26)4-3-5-20(27)28/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t15-/m1/s1.
What are the key properties of 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 428.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 27526484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).