1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H35F5N4O4 — CID 57075138

IUPAC1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)C(C(=O)C(F)(F)C(F)(F)F)N1C(C(=O)NC(=O)CCc2cccnc2)Cc2ccccc2C1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C30H35F5N4O4/c1-16(2)23(36)26(41)25-20-10-6-5-9-19(20)14-21(28(43)38-22(40)12-11-18-8-7-13-37-15-18)39(25)24(17(3)4)27(42)29(31,32)30(33,34)35/h5-10,13,15-17,21,23-25H,11-12,14,36H2,1-4H3,(H,38,40,43)/t21?,23-,24?,25?/m0/s1
InChIKeyREPZOWGBQIDTDM-FXQQDQFQSA-N
MW610.62 g/mol
LogP3.97
Rot. Bonds11

About 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 57075138) has the molecular formula C30H35F5N4O4 and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID57075138
Molecular FormulaC30H35F5N4O4
Molecular Weight610.62 g/mol
Exact Mass610.26
IUPAC Name1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)C(C(=O)C(F)(F)C(F)(F)F)N1C(C(=O)NC(=O)CCc2cccnc2)Cc2ccccc2C1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C30H35F5N4O4/c1-16(2)23(36)26(41)25-20-10-6-5-9-19(20)14-21(28(43)38-22(40)12-11-18-8-7-13-37-15-18)39(25)24(17(3)4)27(42)29(31,32)30(33,34)35/h5-10,13,15-17,21,23-25H,11-12,14,36H2,1-4H3,(H,38,40,43)/t21?,23-,24?,25?/m0/s1
InChIKeyREPZOWGBQIDTDM-FXQQDQFQSA-N
XLogP3.97
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 11547430
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpropyl)-2,5-dioxo-1-piperazinyl]-N-methyl-2-(6-methyl-3-pyridinyl)ethanamide
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(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(4,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11605341
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(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
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(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropyl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
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(2R)-2-[(2R,5R)-2-[(2R)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
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CID 56950170
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 57075138) is 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)C(C(=O)C(F)(F)C(F)(F)F)N1C(C(=O)NC(=O)CCc2cccnc2)Cc2ccccc2C1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is REPZOWGBQIDTDM-FXQQDQFQSA-N. The full InChI is InChI=1S/C30H35F5N4O4/c1-16(2)23(36)26(41)25-20-10-6-5-9-19(20)14-21(28(43)38-22(40)12-11-18-8-7-13-37-15-18)39(25)24(17(3)4)27(42)29(31,32)30(33,34)35/h5-10,13,15-17,21,23-25H,11-12,14,36H2,1-4H3,(H,38,40,43)/t21?,23-,24?,25?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 610.62 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylbutanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-N-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 57075138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).