(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C44H58N6O6 — CID 10101689

IUPAC(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESC=CCN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C44H58N6O6/c1-4-24-47-37(29-32-19-10-7-11-20-32)43(55)48-27-16-23-34(48)40(52)45-33(28-31-17-8-6-9-18-31)39(51)46-38(30(3)5-2)44(56)50-26-15-13-22-36(50)42(54)49-25-14-12-21-35(49)41(47)53/h4,6-11,17-20,30,33-38H,1,5,12-16,21-29H2,2-3H3,(H,45,52)(H,46,51)/t30-,33+,34-,35-,36+,37+,38-/m0/s1
InChIKeyZXIHEYCCEPAGMG-BWIPDQASSA-N
MW766.98 g/mol
LogP3.64
Rot. Bonds8

About (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 10101689) has the molecular formula C44H58N6O6 and a molecular weight of 766.98 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID10101689
Molecular FormulaC44H58N6O6
Molecular Weight766.98 g/mol
Exact Mass766.44
IUPAC Name(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESC=CCN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C44H58N6O6/c1-4-24-47-37(29-32-19-10-7-11-20-32)43(55)48-27-16-23-34(48)40(52)45-33(28-31-17-8-6-9-18-31)39(51)46-38(30(3)5-2)44(56)50-26-15-13-22-36(50)42(54)49-25-14-12-21-35(49)41(47)53/h4,6-11,17-20,30,33-38H,1,5,12-16,21-29H2,2-3H3,(H,45,52)(H,46,51)/t30-,33+,34-,35-,36+,37+,38-/m0/s1
InChIKeyZXIHEYCCEPAGMG-BWIPDQASSA-N
XLogP3.64
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.98
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 10101689) is (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is C=CCN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The InChIKey is ZXIHEYCCEPAGMG-BWIPDQASSA-N. The full InChI is InChI=1S/C44H58N6O6/c1-4-24-47-37(29-32-19-10-7-11-20-32)43(55)48-27-16-23-34(48)40(52)45-33(28-31-17-8-6-9-18-31)39(51)46-38(30(3)5-2)44(56)50-26-15-13-22-36(50)42(54)49-25-14-12-21-35(49)41(47)53/h4,6-11,17-20,30,33-38H,1,5,12-16,21-29H2,2-3H3,(H,45,52)(H,46,51)/t30-,33+,34-,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 766.98 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-prop-2-enyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 10101689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).