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

C30H35F5N4O4 — CID 54183554

IUPACN-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)C(C(=O)C(F)(F)C(F)(F)F)N1Cc2ccccc2CC1C(=O)NC(=O)[C@@H](NC(=O)CCc1cccnc1)C(C)C
InChIInChI=1S/C30H35F5N4O4/c1-17(2)24(37-23(40)12-11-19-8-7-13-36-15-19)28(43)38-27(42)22-14-20-9-5-6-10-21(20)16-39(22)25(18(3)4)26(41)29(31,32)30(33,34)35/h5-10,13,15,17-18,22,24-25H,11-12,14,16H2,1-4H3,(H,37,40)(H,38,42,43)/t22?,24-,25?/m0/s1
InChIKeyPDNWPTYENJAZDA-JYNIAERNSA-N
MW610.62 g/mol
LogP4.02
Rot. Bonds11

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

N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 54183554) has the molecular formula C30H35F5N4O4 and a molecular weight of 610.62 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID54183554
Molecular FormulaC30H35F5N4O4
Molecular Weight610.62 g/mol
Exact Mass610.26
IUPAC NameN-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)C(C(=O)C(F)(F)C(F)(F)F)N1Cc2ccccc2CC1C(=O)NC(=O)[C@@H](NC(=O)CCc1cccnc1)C(C)C
InChIInChI=1S/C30H35F5N4O4/c1-17(2)24(37-23(40)12-11-19-8-7-13-36-15-19)28(43)38-27(42)22-14-20-9-5-6-10-21(20)16-39(22)25(18(3)4)26(41)29(31,32)30(33,34)35/h5-10,13,15,17-18,22,24-25H,11-12,14,16H2,1-4H3,(H,37,40)(H,38,42,43)/t22?,24-,25?/m0/s1
InChIKeyPDNWPTYENJAZDA-JYNIAERNSA-N
XLogP4.02
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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CID 25023792
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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
CID 11576272
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Tic-)
CID 44437875
(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
CID 15126586
(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
CID 56950042
(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
CID 56950311
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CID 10029919
2-[2-Oxo-6-phenyl-3-((S)-3-pyridin-4-ylmethyl-ureido)-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10052690
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 54183554) is N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)C(C(=O)C(F)(F)C(F)(F)F)N1Cc2ccccc2CC1C(=O)NC(=O)[C@@H](NC(=O)CCc1cccnc1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PDNWPTYENJAZDA-JYNIAERNSA-N. The full InChI is InChI=1S/C30H35F5N4O4/c1-17(2)24(37-23(40)12-11-19-8-7-13-36-15-19)28(43)38-27(42)22-14-20-9-5-6-10-21(20)16-39(22)25(18(3)4)26(41)29(31,32)30(33,34)35/h5-10,13,15,17-18,22,24-25H,11-12,14,16H2,1-4H3,(H,37,40)(H,38,42,43)/t22?,24-,25?/m0/s1.
What are the key properties of N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 610.62 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]-2-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 54183554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).