2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide

C39H58N8O8 — CID 10417701

IUPAC2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
SMILESCC(C)CC1NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C39H58N8O8/c1-21(2)18-26-38(54)47-17-11-15-29(47)35(51)45-32(23(5)6)37(53)43-27(20-30(40)48)39(55)46-16-10-14-28(46)34(50)41-25(19-24-12-8-7-9-13-24)33(49)44-31(22(3)4)36(52)42-26/h7-9,12-13,21-23,25-29,31-32H,10-11,14-20H2,1-6H3,(H2,40,48)(H,41,50)(H,42,52)(H,43,53)(H,44,49)(H,45,51)
InChIKeyOXNAATCTZCSVKR-UHFFFAOYSA-N
MW766.94 g/mol
LogP-0.12
Rot. Bonds8

About 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide

2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide (PubChem CID 10417701) has the molecular formula C39H58N8O8 and a molecular weight of 766.94 g/mol. Its IUPAC name is 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide.

Molecular Properties

Compound Name2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
PubChem CID10417701
Molecular FormulaC39H58N8O8
Molecular Weight766.94 g/mol
Exact Mass766.44
IUPAC Name2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
SMILESCC(C)CC1NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C39H58N8O8/c1-21(2)18-26-38(54)47-17-11-15-29(47)35(51)45-32(23(5)6)37(53)43-27(20-30(40)48)39(55)46-16-10-14-28(46)34(50)41-25(19-24-12-8-7-9-13-24)33(49)44-31(22(3)4)36(52)42-26/h7-9,12-13,21-23,25-29,31-32H,10-11,14-20H2,1-6H3,(H2,40,48)(H,41,50)(H,42,52)(H,43,53)(H,44,49)(H,45,51)
InChIKeyOXNAATCTZCSVKR-UHFFFAOYSA-N
XLogP-0.12
TPSA229.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide with MolForge

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Related Compounds

2-[(3S,6S,9S,12S,15S,18S,21S)-6-benzyl-9-(hydroxymethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetamide
CID 101289731
2-[27-benzyl-12-butan-2-yl-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide
CID 72964787
2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10190174
(3R,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S,42S)-12,33-bis(3-aminopropyl)-3,24-dibenzyl-6,9,27,30,36-pentakis(2-methylpropyl)-15,39-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,40-tridecazatricyclo[40.3.0.018,22]pentatetracontane-2,5,8,11,14,17,23,26,29,32,35,38,41-tridecone
CID 10351561
(3R,6S,9S,12R,15S)-9-(3-aminopropyl)-3-benzyl-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 10555082
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
2-[2,8,11,14,17,20,23-heptaoxo-21-phenyl-12,15,18-tri(propan-2-yl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-9-yl]acetamide
CID 10417548
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
(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
CID 141291160
(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
CID 10240433
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
CID 163107808

Frequently Asked Questions

What is the IUPAC name of 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide?
The IUPAC name of 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide (CID 10417701) is 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide.
What is the SMILES notation for 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide?
The canonical SMILES for 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide is CC(C)CC1NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide?
The InChIKey is OXNAATCTZCSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N8O8/c1-21(2)18-26-38(54)47-17-11-15-29(47)35(51)45-32(23(5)6)37(53)43-27(20-30(40)48)39(55)46-16-10-14-28(46)34(50)41-25(19-24-12-8-7-9-13-24)33(49)44-31(22(3)4)36(52)42-26/h7-9,12-13,21-23,25-29,31-32H,10-11,14-20H2,1-6H3,(H2,40,48)(H,41,50)(H,42,52)(H,43,53)(H,44,49)(H,45,51).
What are the key properties of 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide?
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide has a molecular weight of 766.94 g/mol, XLogP of -0.12, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide is sourced from PubChem (CID 10417701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).