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

C42H56N6O6 — CID 15666978

IUPAC(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C42H56N6O6/c1-4-28(2)36-42(54)48-24-14-12-21-34(48)40(52)47-23-13-11-20-33(47)39(51)45(3)35(27-30-18-9-6-10-19-30)41(53)46-25-15-22-32(46)38(50)43-31(37(49)44-36)26-29-16-7-5-8-17-29/h5-10,16-19,28,31-36H,4,11-15,20-27H2,1-3H3,(H,43,50)(H,44,49)/t28-,31+,32-,33-,34+,35+,36-/m0/s1
InChIKeyMIAHOWFGIYZPJD-JNXKOWIVSA-N
MW740.95 g/mol
LogP3.08
Rot. Bonds6

About (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-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-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 15666978) has the molecular formula C42H56N6O6 and a molecular weight of 740.95 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-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-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID15666978
Molecular FormulaC42H56N6O6
Molecular Weight740.95 g/mol
Exact Mass740.43
IUPAC Name(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C42H56N6O6/c1-4-28(2)36-42(54)48-24-14-12-21-34(48)40(52)47-23-13-11-20-33(47)39(51)45(3)35(27-30-18-9-6-10-19-30)41(53)46-25-15-22-32(46)38(50)43-31(37(49)44-36)26-29-16-7-5-8-17-29/h5-10,16-19,28,31-36H,4,11-15,20-27H2,1-3H3,(H,43,50)(H,44,49)/t28-,31+,32-,33-,34+,35+,36-/m0/s1
InChIKeyMIAHOWFGIYZPJD-JNXKOWIVSA-N
XLogP3.08
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.95
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-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-methyl-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-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 15666978) is (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-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-methyl-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-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-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 MIAHOWFGIYZPJD-JNXKOWIVSA-N. The full InChI is InChI=1S/C42H56N6O6/c1-4-28(2)36-42(54)48-24-14-12-21-34(48)40(52)47-23-13-11-20-33(47)39(51)45(3)35(27-30-18-9-6-10-19-30)41(53)46-25-15-22-32(46)38(50)43-31(37(49)44-36)26-29-16-7-5-8-17-29/h5-10,16-19,28,31-36H,4,11-15,20-27H2,1-3H3,(H,43,50)(H,44,49)/t28-,31+,32-,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-10-methyl-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-methyl-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 740.95 g/mol, XLogP of 3.08, 6 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-methyl-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 15666978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).