(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone

C26H45N7O9 — CID 129145683

IUPAC(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
SMILESCC[C@@H]1NC(=O)COCCOCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)CNC1=O
InChIInChI=1S/C26H45N7O9/c1-6-17-24(38)30-12-19(35)28-11-18(34)29-13-20(36)32-23(16(4)5)26(40)33-22(15(2)3)25(39)27-7-8-41-9-10-42-14-21(37)31-17/h15-17,22-23H,6-14H2,1-5H3,(H,27,39)(H,28,35)(H,29,34)(H,30,38)(H,31,37)(H,32,36)(H,33,40)/t17-,22-,23-/m0/s1
InChIKeyARCRSFBLNQQOQW-RTFZILSDSA-N
MW599.69 g/mol
LogP-3.33
Rot. Bonds3

About (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone

(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone (PubChem CID 129145683) has the molecular formula C26H45N7O9 and a molecular weight of 599.69 g/mol. Its IUPAC name is (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone.

Molecular Properties

Compound Name(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
PubChem CID129145683
Molecular FormulaC26H45N7O9
Molecular Weight599.69 g/mol
Exact Mass599.33
IUPAC Name(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
SMILESCC[C@@H]1NC(=O)COCCOCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)CNC1=O
InChIInChI=1S/C26H45N7O9/c1-6-17-24(38)30-12-19(35)28-11-18(34)29-13-20(36)32-23(16(4)5)26(40)33-22(15(2)3)25(39)27-7-8-41-9-10-42-14-21(37)31-17/h15-17,22-23H,6-14H2,1-5H3,(H,27,39)(H,28,35)(H,29,34)(H,30,38)(H,31,37)(H,32,36)(H,33,40)/t17-,22-,23-/m0/s1
InChIKeyARCRSFBLNQQOQW-RTFZILSDSA-N
XLogP-3.33
TPSA222.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone with MolForge

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Related Compounds

(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
CID 158209292
trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211203
(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 122544610
2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
CID 129136955
2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane
CID 158552077
2-[(5S,10S,14S)-5-butan-2-yl-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544605
trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 134256175
2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544643
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
CID 101007603

Frequently Asked Questions

What is the IUPAC name of (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone?
The IUPAC name of (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone (CID 129145683) is (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone.
What is the SMILES notation for (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone?
The canonical SMILES for (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone is CC[C@@H]1NC(=O)COCCOCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)CNC1=O.
What is the InChIKey of (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone?
The InChIKey is ARCRSFBLNQQOQW-RTFZILSDSA-N. The full InChI is InChI=1S/C26H45N7O9/c1-6-17-24(38)30-12-19(35)28-11-18(34)29-13-20(36)32-23(16(4)5)26(40)33-22(15(2)3)25(39)27-7-8-41-9-10-42-14-21(37)31-17/h15-17,22-23H,6-14H2,1-5H3,(H,27,39)(H,28,35)(H,29,34)(H,30,38)(H,31,37)(H,32,36)(H,33,40)/t17-,22-,23-/m0/s1.
What are the key properties of (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone?
(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone has a molecular weight of 599.69 g/mol, XLogP of -3.33, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone is sourced from PubChem (CID 129145683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).