(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone

C24H36N4O6 — CID 137381504

IUPAC(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
SMILESCC1CC2C(=O)OC(C)CC(=O)N3CCC[C@H]3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N2C1
InChIInChI=1S/C24H36N4O6/c1-14-11-19-24(33)34-15(2)12-20(29)26-10-6-8-18(26)23(32)27-9-5-4-7-17(27)21(30)25-16(3)22(31)28(19)13-14/h14-19H,4-13H2,1-3H3,(H,25,30)/t14?,15?,16?,17?,18-,19?/m0/s1
InChIKeyUBPSAXPRQIXKIR-YXOSVLIBSA-N
MW476.57 g/mol
LogP0.44
Rot. Bonds

About (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone

(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone (PubChem CID 137381504) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone.

Molecular Properties

Compound Name(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
PubChem CID137381504
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
SMILESCC1CC2C(=O)OC(C)CC(=O)N3CCC[C@H]3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N2C1
InChIInChI=1S/C24H36N4O6/c1-14-11-19-24(33)34-15(2)12-20(29)26-10-6-8-18(26)23(32)27-9-5-4-7-17(27)21(30)25-16(3)22(31)28(19)13-14/h14-19H,4-13H2,1-3H3,(H,25,30)/t14?,15?,16?,17?,18-,19?/m0/s1
InChIKeyUBPSAXPRQIXKIR-YXOSVLIBSA-N
XLogP0.44
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone with MolForge

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Related Compounds

(15R)-10,15,19,24-tetramethyl-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 134321700
(3S,9S,10S,13S,15R,19S,22S)-9-amino-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 144801428
10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,18,21-tetrone
CID 137381623
4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
CID 137381329
(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 167146721
(3S,5S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 138720624
(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
CID 146320818
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-phenyl-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 152843409
(2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 147300022
(2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 147456252
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate
CID 134213446

Frequently Asked Questions

What is the IUPAC name of (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
The IUPAC name of (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone (CID 137381504) is (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone.
What is the SMILES notation for (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
The canonical SMILES for (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone is CC1CC2C(=O)OC(C)CC(=O)N3CCC[C@H]3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N2C1.
What is the InChIKey of (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
The InChIKey is UBPSAXPRQIXKIR-YXOSVLIBSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-14-11-19-24(33)34-15(2)12-20(29)26-10-6-8-18(26)23(32)27-9-5-4-7-17(27)21(30)25-16(3)22(31)28(19)13-14/h14-19H,4-13H2,1-3H3,(H,25,30)/t14?,15?,16?,17?,18-,19?/m0/s1.
What are the key properties of (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone has a molecular weight of 476.57 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone is sourced from PubChem (CID 137381504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).