(5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone

C24H28N4O6 — CID 10600369

IUPAC(5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C24H28N4O6/c1-13(2)19-23(31)33-11-15-7-5-8-16(25-15)12-34-24(32)20(14(3)4)28-22(30)18-10-6-9-17(26-18)21(29)27-19/h5-10,13-14,19-20H,11-12H2,1-4H3,(H,27,29)(H,28,30)/t19-,20-/m0/s1
InChIKeySMXAVMSWEPXDDH-PMACEKPBSA-N
MW468.51 g/mol
LogP1.79
Rot. Bonds2

About (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone

(5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone (PubChem CID 10600369) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone.

Molecular Properties

Compound Name(5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone
PubChem CID10600369
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name(5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C24H28N4O6/c1-13(2)19-23(31)33-11-15-7-5-8-16(25-15)12-34-24(32)20(14(3)4)28-22(30)18-10-6-9-17(26-18)21(29)27-19/h5-10,13-14,19-20H,11-12H2,1-4H3,(H,27,29)(H,28,30)/t19-,20-/m0/s1
InChIKeySMXAVMSWEPXDDH-PMACEKPBSA-N
XLogP1.79
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone with MolForge

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Related Compounds

(5S,15S,27S,37S)-5,15,27,37-tetramethyl-3,17,25,39-tetraoxa-6,14,28,36,45,46,47,48-octazapentacyclo[39.3.1.18,12.119,23.130,34]octatetraconta-1(45),8(48),9,11,19(47),20,22,30,32,34(46),41,43-dodecaene-4,7,13,16,26,29,35,38-octone
CID 10509672
(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone
CID 177450388
(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
CID 72943954
(5R,26S)-5,26-dimethyl-3,28,35-trioxa-6,15,16,25,34-pentazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(34),8,10,12,14,16,18,20,22,30,32-undecaene-4,7,24,27-tetrone
CID 15969170
(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 21457258
3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione
CID 13299240
(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone
CID 177410199
(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 16720651
decamethyl (4R,9R,19R,24R,34R,39R,49R,54R,64R,69R)-2,11,17,26,32,41,47,56,62,71-decaoxo-6,7,21,22,36,37,51,52,66,67-decathia-3,10,18,25,33,40,48,55,63,70,76,77,78,79,80-pentadecazahexacyclo[70.3.1.112,16.127,31.142,46.157,61]octaconta-1(76),12(80),13,15,27(79),28,30,42,44,46(78),57,59,61(77),72,74-pentadecaene-4,9,19,24,34,39,49,54,64,69-decacarboxylate
CID 177482627
3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone
CID 100941709
(5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
CID 134260924
(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid
CID 86282184

Frequently Asked Questions

What is the IUPAC name of (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone?
The IUPAC name of (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone (CID 10600369) is (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone.
What is the SMILES notation for (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone?
The canonical SMILES for (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone is CC(C)[C@@H]1NC(=O)c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)OCc2cccc(n2)COC1=O.
What is the InChIKey of (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone?
The InChIKey is SMXAVMSWEPXDDH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-13(2)19-23(31)33-11-15-7-5-8-16(25-15)12-34-24(32)20(14(3)4)28-22(30)18-10-6-9-17(26-18)21(29)27-19/h5-10,13-14,19-20H,11-12H2,1-4H3,(H,27,29)(H,28,30)/t19-,20-/m0/s1.
What are the key properties of (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone?
(5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone has a molecular weight of 468.51 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,15S)-5,15-di(propan-2-yl)-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,7,13,16-tetrone is sourced from PubChem (CID 10600369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).