tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate

C44H60N6O8 — CID 10010569

IUPACtert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C44H60N6O8/c1-7-28(2)37-43(57)50-23-15-14-21-33(50)40(54)46-32(27-36(51)58-44(3,4)5)41(55)48(6)35(26-30-19-12-9-13-20-30)42(56)49-24-16-22-34(49)39(53)45-31(38(52)47-37)25-29-17-10-8-11-18-29/h8-13,17-20,28,31-35,37H,7,14-16,21-27H2,1-6H3,(H,45,53)(H,46,54)(H,47,52)/t28?,31-,32+,33-,34+,35?,37+/m1/s1
InChIKeyCQKMQTQMVVHRCD-GPRFNDFNSA-N
MW801.00 g/mol
LogP2.92
Rot. Bonds8

About tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate

tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate (PubChem CID 10010569) has the molecular formula C44H60N6O8 and a molecular weight of 801.00 g/mol. Its IUPAC name is tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate
PubChem CID10010569
Molecular FormulaC44H60N6O8
Molecular Weight801.00 g/mol
Exact Mass800.45
IUPAC Nametert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C44H60N6O8/c1-7-28(2)37-43(57)50-23-15-14-21-33(50)40(54)46-32(27-36(51)58-44(3,4)5)41(55)48(6)35(26-30-19-12-9-13-20-30)42(56)49-24-16-22-34(49)39(53)45-31(38(52)47-37)25-29-17-10-8-11-18-29/h8-13,17-20,28,31-35,37H,7,14-16,21-27H2,1-6H3,(H,45,53)(H,46,54)(H,47,52)/t28?,31-,32+,33-,34+,35?,37+/m1/s1
InChIKeyCQKMQTQMVVHRCD-GPRFNDFNSA-N
XLogP2.92
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.00
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate with MolForge

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Related Compounds

(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2R)-butan-2-yl]-10-methyl-3,4,10,13,19,22,25,26-octazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 56665481
(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 102056872
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 124871897
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 98789154
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10770448
(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
(3R,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-butan-2-yl-24-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 10677681
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 162895854
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
3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 85150641
(3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 56661872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate (CID 10010569) is tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate is CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate?
The InChIKey is CQKMQTQMVVHRCD-GPRFNDFNSA-N. The full InChI is InChI=1S/C44H60N6O8/c1-7-28(2)37-43(57)50-23-15-14-21-33(50)40(54)46-32(27-36(51)58-44(3,4)5)41(55)48(6)35(26-30-19-12-9-13-20-30)42(56)49-24-16-22-34(49)39(53)45-31(38(52)47-37)25-29-17-10-8-11-18-29/h8-13,17-20,28,31-35,37H,7,14-16,21-27H2,1-6H3,(H,45,53)(H,46,54)(H,47,52)/t28?,31-,32+,33-,34+,35?,37+/m1/s1.
What are the key properties of tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate?
tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate has a molecular weight of 801.00 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate is sourced from PubChem (CID 10010569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).