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

C37H54N8O8 — CID 10417548

IUPAC2-[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
SMILESCC(C)C1NC(=O)C(c2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C37H54N8O8/c1-19(2)27-32(48)39-23(18-26(38)46)36(52)45-17-11-15-25(45)37(53)44-16-10-14-24(44)31(47)43-30(22-12-8-7-9-13-22)35(51)42-29(21(5)6)34(50)41-28(20(3)4)33(49)40-27/h7-9,12-13,19-21,23-25,27-30H,10-11,14-18H2,1-6H3,(H2,38,46)(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,43,47)
InChIKeyKNPMMKSCAUOQLZ-UHFFFAOYSA-N
MW738.89 g/mol
LogP-0.38
Rot. Bonds6

About 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

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 (PubChem CID 10417548) has the molecular formula C37H54N8O8 and a molecular weight of 738.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID10417548
Molecular FormulaC37H54N8O8
Molecular Weight738.89 g/mol
Exact Mass738.41
IUPAC Name2-[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
SMILESCC(C)C1NC(=O)C(c2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C37H54N8O8/c1-19(2)27-32(48)39-23(18-26(38)46)36(52)45-17-11-15-25(45)37(53)44-16-10-14-24(44)31(47)43-30(22-12-8-7-9-13-22)35(51)42-29(21(5)6)34(50)41-28(20(3)4)33(49)40-27/h7-9,12-13,19-21,23-25,27-30H,10-11,14-18H2,1-6H3,(H2,38,46)(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,43,47)
InChIKeyKNPMMKSCAUOQLZ-UHFFFAOYSA-N
XLogP-0.38
TPSA229.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide
CID 162964167
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
[4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate
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3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
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(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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CID 72964787
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CID 85255232
(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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1NC(=O)C(c2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O.
What is the InChIKey of 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?
The InChIKey is KNPMMKSCAUOQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O8/c1-19(2)27-32(48)39-23(18-26(38)46)36(52)45-17-11-15-25(45)37(53)44-16-10-14-24(44)31(47)43-30(22-12-8-7-9-13-22)35(51)42-29(21(5)6)34(50)41-28(20(3)4)33(49)40-27/h7-9,12-13,19-21,23-25,27-30H,10-11,14-18H2,1-6H3,(H2,38,46)(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,43,47).
What are the key properties of 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?
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 has a molecular weight of 738.89 g/mol, XLogP of -0.38, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10417548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).