(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

C38H46N8O5 — CID 138810333

IUPAC(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
SMILESCC(C)Cc1nc2ccc3cc2n1CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)Cc1cccnc1)CCNC3=O
InChIInChI=1S/C38H46N8O5/c1-25(2)19-33-43-30-13-12-29-22-32(30)46(33)17-8-15-40-36(49)26(3)42-38(51)31(20-27-9-5-4-6-10-27)44-34(47)24-45(18-16-41-37(29)50)35(48)21-28-11-7-14-39-23-28/h4-7,9-14,22-23,25-26,31H,8,15-21,24H2,1-3H3,(H,40,49)(H,41,50)(H,42,51)(H,44,47)/t26-,31+/m1/s1
InChIKeyDHHVWGHKMYRDPY-NEEKEDPPSA-N
MW694.84 g/mol
LogP2.18
Rot. Bonds6

About (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

(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 (PubChem CID 138810333) has the molecular formula C38H46N8O5 and a molecular weight of 694.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138810333
Molecular FormulaC38H46N8O5
Molecular Weight694.84 g/mol
Exact Mass694.36
IUPAC Name(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
SMILESCC(C)Cc1nc2ccc3cc2n1CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)Cc1cccnc1)CCNC3=O
InChIInChI=1S/C38H46N8O5/c1-25(2)19-33-43-30-13-12-29-22-32(30)46(33)17-8-15-40-36(49)26(3)42-38(51)31(20-27-9-5-4-6-10-27)44-34(47)24-45(18-16-41-37(29)50)35(48)21-28-11-7-14-39-23-28/h4-7,9-14,22-23,25-26,31H,8,15-21,24H2,1-3H3,(H,40,49)(H,41,50)(H,42,51)(H,44,47)/t26-,31+/m1/s1
InChIKeyDHHVWGHKMYRDPY-NEEKEDPPSA-N
XLogP2.18
TPSA167.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.84
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-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 135093981
(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-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 135104323
(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
(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
(4R,7S,10R)-4-benzyl-17-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-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 135104511
(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
(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
(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-10-methyl-7-(2-methylpropyl)-17-(5-methylpyrazine-2-carbonyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135119256

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Cc1nc2ccc3cc2n1CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)Cc1cccnc1)CCNC3=O.
What is the InChIKey of (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?
The InChIKey is DHHVWGHKMYRDPY-NEEKEDPPSA-N. The full InChI is InChI=1S/C38H46N8O5/c1-25(2)19-33-43-30-13-12-29-22-32(30)46(33)17-8-15-40-36(49)26(3)42-38(51)31(20-27-9-5-4-6-10-27)44-34(47)24-45(18-16-41-37(29)50)35(48)21-28-11-7-14-39-23-28/h4-7,9-14,22-23,25-26,31H,8,15-21,24H2,1-3H3,(H,40,49)(H,41,50)(H,42,51)(H,44,47)/t26-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.84 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138810333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).