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

C20H36N4O2 — CID 90654393

IUPAC(2S)-N-[(2S,7R,9S,13S)-4-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCCCCN1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1
InChIInChI=1S/C20H36N4O2/c1-4-5-10-23-11-9-15-12-16-7-6-8-17(22-19(25)14(2)21-3)20(26)24(16)18(15)13-23/h14-18,21H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyAXRRPACNXDOFRZ-FLXSYLCISA-N
MW364.53 g/mol
LogP1.35
Rot. Bonds6

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

(2S)-N-[(2S,7R,9S,13S)-4-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (PubChem CID 90654393) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2S)-N-[(2S,7R,9S,13S)-4-butyl-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-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
PubChem CID90654393
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name(2S)-N-[(2S,7R,9S,13S)-4-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCCCCN1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1
InChIInChI=1S/C20H36N4O2/c1-4-5-10-23-11-9-15-12-16-7-6-8-17(22-19(25)14(2)21-3)20(26)24(16)18(15)13-23/h14-18,21H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyAXRRPACNXDOFRZ-FLXSYLCISA-N
XLogP1.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-butyl-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-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (CID 90654393) is (2S)-N-[(2S,7R,9S,13S)-4-butyl-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-butyl-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-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is CCCCN1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1.
What is the InChIKey of (2S)-N-[(2S,7R,9S,13S)-4-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The InChIKey is AXRRPACNXDOFRZ-FLXSYLCISA-N. The full InChI is InChI=1S/C20H36N4O2/c1-4-5-10-23-11-9-15-12-16-7-6-8-17(22-19(25)14(2)21-3)20(26)24(16)18(15)13-23/h14-18,21H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (2S)-N-[(2S,7R,9S,13S)-4-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,7R,9S,13S)-4-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide has a molecular weight of 364.53 g/mol, XLogP of 1.35, 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-butyl-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90654393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).