N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide

C54H78N8O11 — CID 162815572

IUPACN-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
SMILESCCCC(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1C
InChIInChI=1S/C54H78N8O11/c1-10-16-44(64)58-46-34(8)73-54(72)43(30-36-21-23-37(63)24-22-36)60(9)51(69)40(28-32(4)5)57-49(67)41-19-14-25-61(41)52(70)42-20-15-26-62(42)53(71)45(33(6)7)59-48(66)38(27-31(2)3)55-47(65)39(56-50(46)68)29-35-17-12-11-13-18-35/h11-13,17-18,21-24,31-34,38-43,45-46,63H,10,14-16,19-20,25-30H2,1-9H3,(H,55,65)(H,56,68)(H,57,67)(H,58,64)(H,59,66)
InChIKeyBZKVLXJVWLMVID-UHFFFAOYSA-N
MW1015.26 g/mol
LogP2.90
Rot. Bonds12

About N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide

N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide (PubChem CID 162815572) has the molecular formula C54H78N8O11 and a molecular weight of 1015.26 g/mol. Its IUPAC name is N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide.

Molecular Properties

Compound NameN-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
PubChem CID162815572
Molecular FormulaC54H78N8O11
Molecular Weight1015.26 g/mol
Exact Mass1014.58
IUPAC NameN-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
SMILESCCCC(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1C
InChIInChI=1S/C54H78N8O11/c1-10-16-44(64)58-46-34(8)73-54(72)43(30-36-21-23-37(63)24-22-36)60(9)51(69)40(28-32(4)5)57-49(67)41-19-14-25-61(41)52(70)42-20-15-26-62(42)53(71)45(33(6)7)59-48(66)38(27-31(2)3)55-47(65)39(56-50(46)68)29-35-17-12-11-13-18-35/h11-13,17-18,21-24,31-34,38-43,45-46,63H,10,14-16,19-20,25-30H2,1-9H3,(H,55,65)(H,56,68)(H,57,67)(H,58,64)(H,59,66)
InChIKeyBZKVLXJVWLMVID-UHFFFAOYSA-N
XLogP2.90
TPSA252.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.26
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide with MolForge

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Related Compounds

N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]-3-methylbutanamide
CID 139590182
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
CID 162815573
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
(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,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
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13-methyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
CID 11028873
(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,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,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
N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]butanamide
CID 139586267
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
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

Frequently Asked Questions

What is the IUPAC name of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide?
The IUPAC name of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide (CID 162815572) is N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide.
What is the SMILES notation for N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide?
The canonical SMILES for N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide is CCCC(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1C.
What is the InChIKey of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide?
The InChIKey is BZKVLXJVWLMVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N8O11/c1-10-16-44(64)58-46-34(8)73-54(72)43(30-36-21-23-37(63)24-22-36)60(9)51(69)40(28-32(4)5)57-49(67)41-19-14-25-61(41)52(70)42-20-15-26-62(42)53(71)45(33(6)7)59-48(66)38(27-31(2)3)55-47(65)39(56-50(46)68)29-35-17-12-11-13-18-35/h11-13,17-18,21-24,31-34,38-43,45-46,63H,10,14-16,19-20,25-30H2,1-9H3,(H,55,65)(H,56,68)(H,57,67)(H,58,64)(H,59,66).
What are the key properties of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide?
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide has a molecular weight of 1015.26 g/mol, XLogP of 2.90, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide is sourced from PubChem (CID 162815572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).