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

C49H67N9O10 — CID 72964787

IUPAC2-[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
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C49H67N9O10/c1-5-29(4)41-49(68)58-23-11-15-38(58)45(64)54-35(24-28(2)3)47(66)56-21-9-14-37(56)44(63)52-33(25-30-12-7-6-8-13-30)42(61)51-34(27-40(50)60)43(62)53-36(26-31-17-19-32(59)20-18-31)48(67)57-22-10-16-39(57)46(65)55-41/h6-8,12-13,17-20,28-29,33-39,41,59H,5,9-11,14-16,21-27H2,1-4H3,(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,65)
InChIKeyVNONERHYIDZCSK-UHFFFAOYSA-N
MW942.13 g/mol
LogP0.56
Rot. Bonds10

About 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

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 (PubChem CID 72964787) has the molecular formula C49H67N9O10 and a molecular weight of 942.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID72964787
Molecular FormulaC49H67N9O10
Molecular Weight942.13 g/mol
Exact Mass941.50
IUPAC Name2-[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
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C49H67N9O10/c1-5-29(4)41-49(68)58-23-11-15-38(58)45(64)54-35(24-28(2)3)47(66)56-21-9-14-37(56)44(63)52-33(25-30-12-7-6-8-13-30)42(61)51-34(27-40(50)60)43(62)53-36(26-31-17-19-32(59)20-18-31)48(67)57-22-10-16-39(57)46(65)55-41/h6-8,12-13,17-20,28-29,33-39,41,59H,5,9-11,14-16,21-27H2,1-4H3,(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,65)
InChIKeyVNONERHYIDZCSK-UHFFFAOYSA-N
XLogP0.56
TPSA269.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.13
LogP ≤ 50.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(3S,9S,12S,18S,21S,27S,30S,33S,36S)-33-benzyl-9-[(2S)-butan-2-yl]-27-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-1,7,10,16,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.021,25]nonatriacontane-2,8,11,17,20,26,29,32,35-nonone
CID 10557956
(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,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,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
CID 162990170
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
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
(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
CID 10748616
(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
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
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is VNONERHYIDZCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N9O10/c1-5-29(4)41-49(68)58-23-11-15-38(58)45(64)54-35(24-28(2)3)47(66)56-21-9-14-37(56)44(63)52-33(25-30-12-7-6-8-13-30)42(61)51-34(27-40(50)60)43(62)53-36(26-31-17-19-32(59)20-18-31)48(67)57-22-10-16-39(57)46(65)55-41/h6-8,12-13,17-20,28-29,33-39,41,59H,5,9-11,14-16,21-27H2,1-4H3,(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,65).
What are the key properties of 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?
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 has a molecular weight of 942.13 g/mol, XLogP of 0.56, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72964787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).