(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

C24H37N5O6 — CID 144801428

IUPAC(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
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](N)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C24H37N5O6/c1-13-11-18-24(34)35-15(3)19(25)23(33)28-10-6-8-17(28)22(32)27-9-5-4-7-16(27)20(30)26-14(2)21(31)29(18)12-13/h13-19H,4-12,25H2,1-3H3,(H,26,30)/t13-,14+,15+,16+,17+,18+,19+/m1/s1
InChIKeyOFSVPBKKOUFTIQ-KYQPOWKGSA-N
MW491.59 g/mol
LogP-0.63
Rot. Bonds

About (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

(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 (PubChem CID 144801428) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144801428
Molecular FormulaC24H37N5O6
Molecular Weight491.59 g/mol
Exact Mass491.27
IUPAC Name(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
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](N)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C24H37N5O6/c1-13-11-18-24(34)35-15(3)19(25)23(33)28-10-6-8-17(28)22(32)27-9-5-4-7-16(27)20(30)26-14(2)21(31)29(18)12-13/h13-19H,4-12,25H2,1-3H3,(H,26,30)/t13-,14+,15+,16+,17+,18+,19+/m1/s1
InChIKeyOFSVPBKKOUFTIQ-KYQPOWKGSA-N
XLogP-0.63
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
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
(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)-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)-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
(2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-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 137491858
(2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-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 137381893

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](N)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is OFSVPBKKOUFTIQ-KYQPOWKGSA-N. The full InChI is InChI=1S/C24H37N5O6/c1-13-11-18-24(34)35-15(3)19(25)23(33)28-10-6-8-17(28)22(32)27-9-5-4-7-16(27)20(30)26-14(2)21(31)29(18)12-13/h13-19H,4-12,25H2,1-3H3,(H,26,30)/t13-,14+,15+,16+,17+,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.59 g/mol, XLogP of -0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144801428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).