(1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

C43H58N6O6 — CID 10372921

IUPAC(1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C43H58N6O6/c1-4-29(2)37-43(55)49-26-16-13-23-35(49)41(53)48-25-15-12-22-34(48)40(52)46(3)36(28-31-19-9-6-10-20-31)42(54)47-24-14-11-21-33(47)39(51)44-32(38(50)45-37)27-30-17-7-5-8-18-30/h5-10,17-20,29,32-37H,4,11-16,21-28H2,1-3H3,(H,44,51)(H,45,50)/t29-,32+,33-,34-,35+,36+,37-/m0/s1
InChIKeyAYGIPDNOMKZKGS-KDPLRFIXSA-N
MW754.97 g/mol
LogP3.47
Rot. Bonds6

About (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

(1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (PubChem CID 10372921) has the molecular formula C43H58N6O6 and a molecular weight of 754.97 g/mol. Its IUPAC name is (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name(1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
PubChem CID10372921
Molecular FormulaC43H58N6O6
Molecular Weight754.97 g/mol
Exact Mass754.44
IUPAC Name(1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C43H58N6O6/c1-4-29(2)37-43(55)49-26-16-13-23-35(49)41(53)48-25-15-12-22-34(48)40(52)46(3)36(28-31-19-9-6-10-20-31)42(54)47-24-14-11-21-33(47)39(51)44-32(38(50)45-37)27-30-17-7-5-8-18-30/h5-10,17-20,29,32-37H,4,11-16,21-28H2,1-3H3,(H,44,51)(H,45,50)/t29-,32+,33-,34-,35+,36+,37-/m0/s1
InChIKeyAYGIPDNOMKZKGS-KDPLRFIXSA-N
XLogP3.47
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.97
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The IUPAC name of (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (CID 10372921) is (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.
What is the SMILES notation for (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The canonical SMILES for (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The InChIKey is AYGIPDNOMKZKGS-KDPLRFIXSA-N. The full InChI is InChI=1S/C43H58N6O6/c1-4-29(2)37-43(55)49-26-16-13-23-35(49)41(53)48-25-15-12-22-34(48)40(52)46(3)36(28-31-19-9-6-10-20-31)42(54)47-24-14-11-21-33(47)39(51)44-32(38(50)45-37)27-30-17-7-5-8-18-30/h5-10,17-20,29,32-37H,4,11-16,21-28H2,1-3H3,(H,44,51)(H,45,50)/t29-,32+,33-,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
(1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone has a molecular weight of 754.97 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,18S,21R,24S)-11,21-dibenzyl-24-[(2S)-butan-2-yl]-10-methyl-3,10,13,20,23,26-hexazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is sourced from PubChem (CID 10372921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).