(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

C31H36N8O5S — CID 137343934

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)Cc2cccs2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C31H36N8O5S/c1-19(2)14-24-30(42)33-20(3)29-35-28(21-8-5-4-6-9-21)36-39(29)18-26(40)32-11-12-38(27(41)16-23-10-7-13-45-23)17-22-15-25(37-44-22)31(43)34-24/h4-10,13,15,19-20,24H,11-12,14,16-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)/t20-,24+/m0/s1
InChIKeyDMLCZAWXNBCZAV-GBXCKJPGSA-N
MW632.75 g/mol
LogP2.72
Rot. Bonds5

About (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

(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 (PubChem CID 137343934) has the molecular formula C31H36N8O5S and a molecular weight of 632.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137343934
Molecular FormulaC31H36N8O5S
Molecular Weight632.75 g/mol
Exact Mass632.25
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)Cc2cccs2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C31H36N8O5S/c1-19(2)14-24-30(42)33-20(3)29-35-28(21-8-5-4-6-9-21)36-39(29)18-26(40)32-11-12-38(27(41)16-23-10-7-13-45-23)17-22-15-25(37-44-22)31(43)34-24/h4-10,13,15,19-20,24H,11-12,14,16-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)/t20-,24+/m0/s1
InChIKeyDMLCZAWXNBCZAV-GBXCKJPGSA-N
XLogP2.72
TPSA164.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-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 135092331
(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)-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
(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)-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
(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,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340831
(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)-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
(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820079
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137337579
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)Cc2cccs2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is DMLCZAWXNBCZAV-GBXCKJPGSA-N. The full InChI is InChI=1S/C31H36N8O5S/c1-19(2)14-24-30(42)33-20(3)29-35-28(21-8-5-4-6-9-21)36-39(29)18-26(40)32-11-12-38(27(41)16-23-10-7-13-45-23)17-22-15-25(37-44-22)31(43)34-24/h4-10,13,15,19-20,24H,11-12,14,16-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)/t20-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 632.75 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137343934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).