(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone

C34H50N8O5 — CID 137342108

IUPAC(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)C2CCCCCC2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C34H50N8O5/c1-22(2)19-27-33(46)37-23(3)31-39-30(25-13-10-7-11-14-25)40-42(31)21-28(43)35-17-12-18-41(20-29(44)36-24(4)32(45)38-27)34(47)26-15-8-5-6-9-16-26/h7,10-11,13-14,22-24,26-27H,5-6,8-9,12,15-21H2,1-4H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t23-,24+,27+/m0/s1
InChIKeyXQQSXARKRFGNGN-CLCZQPDDSA-N
MW650.83 g/mol
LogP2.48
Rot. Bonds4

About (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone

(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone (PubChem CID 137342108) has the molecular formula C34H50N8O5 and a molecular weight of 650.83 g/mol. Its IUPAC name is (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone.

Molecular Properties

Compound Name(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
PubChem CID137342108
Molecular FormulaC34H50N8O5
Molecular Weight650.83 g/mol
Exact Mass650.39
IUPAC Name(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)C2CCCCCC2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C34H50N8O5/c1-22(2)19-27-33(46)37-23(3)31-39-30(25-13-10-7-11-14-25)40-42(31)21-28(43)35-17-12-18-41(20-29(44)36-24(4)32(45)38-27)34(47)26-15-8-5-6-9-16-26/h7,10-11,13-14,22-24,26-27H,5-6,8-9,12,15-21H2,1-4H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t23-,24+,27+/m0/s1
InChIKeyXQQSXARKRFGNGN-CLCZQPDDSA-N
XLogP2.48
TPSA167.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.83
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone with MolForge

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Related Compounds

(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-8-(5-methylpyridine-3-carbonyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343458
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-8-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343188
(12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137336702
(12R,15R,18S)-8-[3-(3,4-dimethoxyphenyl)propanoyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341092
(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137345441
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-3-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343430
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-2-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341623
(12R,15R,18S)-8-imidazo[1,2-a]pyridin-3-ylsulfonyl-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137340848
(12R,15R,18S)-8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 138381979
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(oxane-4-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616906
(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
CID 137344137
(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-18-(2-thiophen-2-ylacetyl)-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione
CID 137343934

Frequently Asked Questions

What is the IUPAC name of (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
The IUPAC name of (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone (CID 137342108) is (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone.
What is the SMILES notation for (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
The canonical SMILES for (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)C2CCCCCC2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.
What is the InChIKey of (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
The InChIKey is XQQSXARKRFGNGN-CLCZQPDDSA-N. The full InChI is InChI=1S/C34H50N8O5/c1-22(2)19-27-33(46)37-23(3)31-39-30(25-13-10-7-11-14-25)40-42(31)21-28(43)35-17-12-18-41(20-29(44)36-24(4)32(45)38-27)34(47)26-15-8-5-6-9-16-26/h7,10-11,13-14,22-24,26-27H,5-6,8-9,12,15-21H2,1-4H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t23-,24+,27+/m0/s1.
What are the key properties of (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone has a molecular weight of 650.83 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone is sourced from PubChem (CID 137342108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).