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

C20H36N4O2 — CID 90654391

IUPAC(2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)C)C[C@H]3N2C1=O
InChIInChI=1S/C20H36N4O2/c1-13(2)11-23-9-8-15-10-16-6-5-7-17(22-19(25)14(3)21-4)20(26)24(16)18(15)12-23/h13-18,21H,5-12H2,1-4H3,(H,22,25)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyAUHCQICDVOWMIV-FLXSYLCISA-N
MW364.53 g/mol
LogP1.21
Rot. Bonds5

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

(2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide (PubChem CID 90654391) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide
PubChem CID90654391
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name(2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)C)C[C@H]3N2C1=O
InChIInChI=1S/C20H36N4O2/c1-13(2)11-23-9-8-15-10-16-6-5-7-17(22-19(25)14(3)21-4)20(26)24(16)18(15)12-23/h13-18,21H,5-12H2,1-4H3,(H,22,25)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyAUHCQICDVOWMIV-FLXSYLCISA-N
XLogP1.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide (CID 90654391) is (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)C)C[C@H]3N2C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide?
The InChIKey is AUHCQICDVOWMIV-FLXSYLCISA-N. The full InChI is InChI=1S/C20H36N4O2/c1-13(2)11-23-9-8-15-10-16-6-5-7-17(22-19(25)14(3)21-4)20(26)24(16)18(15)12-23/h13-18,21H,5-12H2,1-4H3,(H,22,25)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide?
(2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide has a molecular weight of 364.53 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-(2-methylpropyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide is sourced from PubChem (CID 90654391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).