2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide

C31H57N5O4 — CID 122466777

IUPAC2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESC=C(NC(C(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCCCC1)C(C)C)C(C)(CC(C)C)N(C)C(C)=O
InChIInChI=1S/C31H57N5O4/c1-20(2)18-26(28(38)32-23(7)29(39)36-16-14-13-15-17-36)34(11)30(40)27(22(5)6)33-24(8)31(10,19-21(3)4)35(12)25(9)37/h20-23,26-27,33H,8,13-19H2,1-7,9-12H3,(H,32,38)/t23-,26?,27?,31?/m0/s1
InChIKeyORAYEUIMSCFQSK-XHPIOIHRSA-N
MW563.83 g/mol
LogP3.79
Rot. Bonds14

About 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide

2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide (PubChem CID 122466777) has the molecular formula C31H57N5O4 and a molecular weight of 563.83 g/mol. Its IUPAC name is 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
PubChem CID122466777
Molecular FormulaC31H57N5O4
Molecular Weight563.83 g/mol
Exact Mass563.44
IUPAC Name2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESC=C(NC(C(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCCCC1)C(C)C)C(C)(CC(C)C)N(C)C(C)=O
InChIInChI=1S/C31H57N5O4/c1-20(2)18-26(28(38)32-23(7)29(39)36-16-14-13-15-17-36)34(11)30(40)27(22(5)6)33-24(8)31(10,19-21(3)4)35(12)25(9)37/h20-23,26-27,33H,8,13-19H2,1-7,9-12H3,(H,32,38)/t23-,26?,27?,31?/m0/s1
InChIKeyORAYEUIMSCFQSK-XHPIOIHRSA-N
XLogP3.79
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
The IUPAC name of 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide (CID 122466777) is 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
The canonical SMILES for 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide is C=C(NC(C(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCCCC1)C(C)C)C(C)(CC(C)C)N(C)C(C)=O.
What is the InChIKey of 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
The InChIKey is ORAYEUIMSCFQSK-XHPIOIHRSA-N. The full InChI is InChI=1S/C31H57N5O4/c1-20(2)18-26(28(38)32-23(7)29(39)36-16-14-13-15-17-36)34(11)30(40)27(22(5)6)33-24(8)31(10,19-21(3)4)35(12)25(9)37/h20-23,26-27,33H,8,13-19H2,1-7,9-12H3,(H,32,38)/t23-,26?,27?,31?/m0/s1.
What are the key properties of 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide has a molecular weight of 563.83 g/mol, XLogP of 3.79, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide is sourced from PubChem (CID 122466777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).