(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

C24H42N4O2 — CID 90654389

IUPAC(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4CCCCC4)C[C@H]3N2C1=O
InChIInChI=1S/C24H42N4O2/c1-17(25-2)23(29)26-21-10-6-9-20-15-19-12-14-27(16-22(19)28(20)24(21)30)13-11-18-7-4-3-5-8-18/h17-22,25H,3-16H2,1-2H3,(H,26,29)/t17-,19+,20-,21-,22+/m0/s1
InChIKeyGEYKOEMFFXGUPN-WFMNFSIZSA-N
MW418.63 g/mol
LogP2.52
Rot. Bonds6

About (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (PubChem CID 90654389) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
PubChem CID90654389
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4CCCCC4)C[C@H]3N2C1=O
InChIInChI=1S/C24H42N4O2/c1-17(25-2)23(29)26-21-10-6-9-20-15-19-12-14-27(16-22(19)28(20)24(21)30)13-11-18-7-4-3-5-8-18/h17-22,25H,3-16H2,1-2H3,(H,26,29)/t17-,19+,20-,21-,22+/m0/s1
InChIKeyGEYKOEMFFXGUPN-WFMNFSIZSA-N
XLogP2.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (CID 90654389) is (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4CCCCC4)C[C@H]3N2C1=O.
What is the InChIKey of (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The InChIKey is GEYKOEMFFXGUPN-WFMNFSIZSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-17(25-2)23(29)26-21-10-6-9-20-15-19-12-14-27(16-22(19)28(20)24(21)30)13-11-18-7-4-3-5-8-18/h17-22,25H,3-16H2,1-2H3,(H,26,29)/t17-,19+,20-,21-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide has a molecular weight of 418.63 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,7R,9S,13S)-4-(2-cyclohexylethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90654389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).