(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione

C19H36N3O3P — CID 175549992

IUPAC(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione
SMILESCCPN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]1C(C)C
InChIInChI=1S/C19H36N3O3P/c1-8-13(7)15-17(23)20-14(10-11(3)4)19(25)22(26-9-2)16(12(5)6)18(24)21-15/h11-16,26H,8-10H2,1-7H3,(H,20,23)(H,21,24)/t13?,14-,15-,16-/m0/s1
InChIKeyDTOTZGDLKAHKHM-JFKGFPBSSA-N
MW385.49 g/mol
LogP2.53
Rot. Bonds7

About (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione

(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione (PubChem CID 175549992) has the molecular formula C19H36N3O3P and a molecular weight of 385.49 g/mol. Its IUPAC name is (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione.

Molecular Properties

Compound Name(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione
PubChem CID175549992
Molecular FormulaC19H36N3O3P
Molecular Weight385.49 g/mol
Exact Mass385.25
IUPAC Name(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione
SMILESCCPN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]1C(C)C
InChIInChI=1S/C19H36N3O3P/c1-8-13(7)15-17(23)20-14(10-11(3)4)19(25)22(26-9-2)16(12(5)6)18(24)21-15/h11-16,26H,8-10H2,1-7H3,(H,20,23)(H,21,24)/t13?,14-,15-,16-/m0/s1
InChIKeyDTOTZGDLKAHKHM-JFKGFPBSSA-N
XLogP2.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
6-butan-2-yl-1-(3-methylbutyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64900962
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
1-(2-ethoxyethyl)-3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64903642
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione?
The IUPAC name of (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione (CID 175549992) is (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione.
What is the SMILES notation for (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione?
The canonical SMILES for (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione is CCPN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]1C(C)C.
What is the InChIKey of (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione?
The InChIKey is DTOTZGDLKAHKHM-JFKGFPBSSA-N. The full InChI is InChI=1S/C19H36N3O3P/c1-8-13(7)15-17(23)20-14(10-11(3)4)19(25)22(26-9-2)16(12(5)6)18(24)21-15/h11-16,26H,8-10H2,1-7H3,(H,20,23)(H,21,24)/t13?,14-,15-,16-/m0/s1.
What are the key properties of (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione?
(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione has a molecular weight of 385.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione is sourced from PubChem (CID 175549992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).