21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone

C41H61N7O7 — CID 74959286

IUPAC21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C41H61N7O7/c1-7-26(6)34-38(52)43-29(23-27-14-9-8-10-15-27)40(54)47-20-11-17-31(47)36(50)44-33(25(4)5)41(55)48-21-13-16-30(48)35(49)42-28(22-24(2)3)39(53)46-19-12-18-32(46)37(51)45-34/h8-10,14-15,24-26,28-34H,7,11-13,16-23H2,1-6H3,(H,42,49)(H,43,52)(H,44,50)(H,45,51)
InChIKeyMRHPZOQSYDFOLJ-UHFFFAOYSA-N
MW763.98 g/mol
LogP1.90
Rot. Bonds7

About 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone

21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone (PubChem CID 74959286) has the molecular formula C41H61N7O7 and a molecular weight of 763.98 g/mol. Its IUPAC name is 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone.

Molecular Properties

Compound Name21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
PubChem CID74959286
Molecular FormulaC41H61N7O7
Molecular Weight763.98 g/mol
Exact Mass763.46
IUPAC Name21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C41H61N7O7/c1-7-26(6)34-38(52)43-29(23-27-14-9-8-10-15-27)40(54)47-20-11-17-31(47)36(50)44-33(25(4)5)41(55)48-21-13-16-30(48)35(49)42-28(22-24(2)3)39(53)46-19-12-18-32(46)37(51)45-34/h8-10,14-15,24-26,28-34H,7,11-13,16-23H2,1-6H3,(H,42,49)(H,43,52)(H,44,50)(H,45,51)
InChIKeyMRHPZOQSYDFOLJ-UHFFFAOYSA-N
XLogP1.90
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.98
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone with MolForge

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Related Compounds

(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
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18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
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(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
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(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
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CID 163095840
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfonylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
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Frequently Asked Questions

What is the IUPAC name of 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone?
The IUPAC name of 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone (CID 74959286) is 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone.
What is the SMILES notation for 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone?
The canonical SMILES for 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone is CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone?
The InChIKey is MRHPZOQSYDFOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O7/c1-7-26(6)34-38(52)43-29(23-27-14-9-8-10-15-27)40(54)47-20-11-17-31(47)36(50)44-33(25(4)5)41(55)48-21-13-16-30(48)35(49)42-28(22-24(2)3)39(53)46-19-12-18-32(46)37(51)45-34/h8-10,14-15,24-26,28-34H,7,11-13,16-23H2,1-6H3,(H,42,49)(H,43,52)(H,44,50)(H,45,51).
What are the key properties of 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone?
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone has a molecular weight of 763.98 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone is sourced from PubChem (CID 74959286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).