(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone

C37H46N8O6 — CID 139598789

IUPAC(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
SMILESCc1cc(CC(=O)N2CCNC(=O)c3ccc4nc(CC(C)C)n(c4c3)CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C2)on1
InChIInChI=1S/C37H46N8O6/c1-23(2)17-32-41-29-12-11-27-20-31(29)45(32)15-8-13-38-35(48)25(4)40-37(50)30(19-26-9-6-5-7-10-26)42-33(46)22-44(16-14-39-36(27)49)34(47)21-28-18-24(3)43-51-28/h5-7,9-12,18,20,23,25,30H,8,13-17,19,21-22H2,1-4H3,(H,38,48)(H,39,49)(H,40,50)(H,42,46)/t25-,30+/m1/s1
InChIKeyXPVICXDRXNUDCC-RNAHPLFWSA-N
MW698.83 g/mol
LogP2.08
Rot. Bonds6

About (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone

(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone (PubChem CID 139598789) has the molecular formula C37H46N8O6 and a molecular weight of 698.83 g/mol. Its IUPAC name is (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone.

Molecular Properties

Compound Name(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
PubChem CID139598789
Molecular FormulaC37H46N8O6
Molecular Weight698.83 g/mol
Exact Mass698.35
IUPAC Name(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
SMILESCc1cc(CC(=O)N2CCNC(=O)c3ccc4nc(CC(C)C)n(c4c3)CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C2)on1
InChIInChI=1S/C37H46N8O6/c1-23(2)17-32-41-29-12-11-27-20-31(29)45(32)15-8-13-38-35(48)25(4)40-37(50)30(19-26-9-6-5-7-10-26)42-33(46)22-44(16-14-39-36(27)49)34(47)21-28-18-24(3)43-51-28/h5-7,9-12,18,20,23,25,30H,8,13-17,19,21-22H2,1-4H3,(H,38,48)(H,39,49)(H,40,50)(H,42,46)/t25-,30+/m1/s1
InChIKeyXPVICXDRXNUDCC-RNAHPLFWSA-N
XLogP2.08
TPSA180.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.83
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone with MolForge

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Related Compounds

(7R,10S)-10-benzyl-7-methyl-24-(2-methylpropyl)-14-(2-pyridin-3-ylacetyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
CID 138810333
(7R,10S)-10-benzyl-7-methyl-24-(2-methylpropyl)-14-[2-(tetrazol-1-yl)acetyl]-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
CID 138809039
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137335957
(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
(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
CID 138807003
(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055
(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340309
(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
CID 154817002
(3R,6S,9S,12R)-3-benzyl-16-[2-(2,4-difluorophenyl)acetyl]-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131935706
(4R,7S,10R)-4-benzyl-17-[(2R)-2-hydroxypropanoyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105913
(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137342952
(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
CID 155491742

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone?
The IUPAC name of (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone (CID 139598789) is (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone.
What is the SMILES notation for (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone?
The canonical SMILES for (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone is Cc1cc(CC(=O)N2CCNC(=O)c3ccc4nc(CC(C)C)n(c4c3)CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C2)on1.
What is the InChIKey of (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone?
The InChIKey is XPVICXDRXNUDCC-RNAHPLFWSA-N. The full InChI is InChI=1S/C37H46N8O6/c1-23(2)17-32-41-29-12-11-27-20-31(29)45(32)15-8-13-38-35(48)25(4)40-37(50)30(19-26-9-6-5-7-10-26)42-33(46)22-44(16-14-39-36(27)49)34(47)21-28-18-24(3)43-51-28/h5-7,9-12,18,20,23,25,30H,8,13-17,19,21-22H2,1-4H3,(H,38,48)(H,39,49)(H,40,50)(H,42,46)/t25-,30+/m1/s1.
What are the key properties of (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone?
(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone has a molecular weight of 698.83 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone is sourced from PubChem (CID 139598789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).