(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

C23H35N5O6 — CID 138720624

IUPAC(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
SMILESC[C@@H]1C[C@H]2C(=O)OCCC(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C23H35N5O6/c1-13-9-18-23(33)34-8-6-19(29)27-12-15(24)10-17(27)22(32)26-7-4-3-5-16(26)20(30)25-14(2)21(31)28(18)11-13/h13-18H,3-12,24H2,1-2H3,(H,25,30)/t13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyRGAYWDXBMOAAHF-PXOUGSPUSA-N
MW477.56 g/mol
LogP-1.02
Rot. Bonds

About (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

(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 (PubChem CID 138720624) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138720624
Molecular FormulaC23H35N5O6
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Name(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
SMILESC[C@@H]1C[C@H]2C(=O)OCCC(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C23H35N5O6/c1-13-9-18-23(33)34-8-6-19(29)27-12-15(24)10-17(27)22(32)26-7-4-3-5-16(26)20(30)25-14(2)21(31)28(18)11-13/h13-18H,3-12,24H2,1-2H3,(H,25,30)/t13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyRGAYWDXBMOAAHF-PXOUGSPUSA-N
XLogP-1.02
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
CID 142221350
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
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-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]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 137491852
(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide
CID 134321850
(3S)-8-amino-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 82398956
2-[(2-chlorophenyl)carbamoylamino]acetamide;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene
CID 145150041
ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
CID 144801366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H]2C(=O)OCCC(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is RGAYWDXBMOAAHF-PXOUGSPUSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-13-9-18-23(33)34-8-6-19(29)27-12-15(24)10-17(27)22(32)26-7-4-3-5-16(26)20(30)25-14(2)21(31)28(18)11-13/h13-18H,3-12,24H2,1-2H3,(H,25,30)/t13-,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.56 g/mol, XLogP of -1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138720624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).