benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate

C29H34F3N3O5 — CID 73351336

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-26(37)22-14-20-12-8-9-13-21(20)15-35(22)27(38)24(18(3)4)34-28(39)40-16-19-10-6-5-7-11-19/h5-13,17-18,22-24H,14-16H2,1-4H3,(H,33,37)(H,34,39)/t22?,23?,24-/m0/s1
InChIKeyIKRCWAVITYKYTF-VHYCJAOWSA-N
MW561.60 g/mol
LogP4.16
Rot. Bonds9

About benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate (PubChem CID 73351336) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
PubChem CID73351336
Molecular FormulaC29H34F3N3O5
Molecular Weight561.60 g/mol
Exact Mass561.25
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-26(37)22-14-20-12-8-9-13-21(20)15-35(22)27(38)24(18(3)4)34-28(39)40-16-19-10-6-5-7-11-19/h5-13,17-18,22-24H,14-16H2,1-4H3,(H,33,37)(H,34,39)/t22?,23?,24-/m0/s1
InChIKeyIKRCWAVITYKYTF-VHYCJAOWSA-N
XLogP4.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate with MolForge

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CID 71455725

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate (CID 73351336) is benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
The InChIKey is IKRCWAVITYKYTF-VHYCJAOWSA-N. The full InChI is InChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-26(37)22-14-20-12-8-9-13-21(20)15-35(22)27(38)24(18(3)4)34-28(39)40-16-19-10-6-5-7-11-19/h5-13,17-18,22-24H,14-16H2,1-4H3,(H,33,37)(H,34,39)/t22?,23?,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate has a molecular weight of 561.60 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 73351336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).