(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione

C26H44N4O2 — CID 101248774

IUPAC(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione
SMILESCC(C)[C@@H]1NCc2ccc(cc2)CN[C@@H](C(C)C)C(=O)NCCCCCCCCNC1=O
InChIInChI=1S/C26H44N4O2/c1-19(2)23-25(31)27-15-9-7-5-6-8-10-16-28-26(32)24(20(3)4)30-18-22-13-11-21(12-14-22)17-29-23/h11-14,19-20,23-24,29-30H,5-10,15-18H2,1-4H3,(H,27,31)(H,28,32)/t23-,24-/m0/s1
InChIKeyWTQZRSKBWHSUJE-ZEQRLZLVSA-N
MW444.66 g/mol
LogP3.50
Rot. Bonds2

About (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione

(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione (PubChem CID 101248774) has the molecular formula C26H44N4O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione.

Molecular Properties

Compound Name(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione
PubChem CID101248774
Molecular FormulaC26H44N4O2
Molecular Weight444.66 g/mol
Exact Mass444.35
IUPAC Name(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione
SMILESCC(C)[C@@H]1NCc2ccc(cc2)CN[C@@H](C(C)C)C(=O)NCCCCCCCCNC1=O
InChIInChI=1S/C26H44N4O2/c1-19(2)23-25(31)27-15-9-7-5-6-8-10-16-28-26(32)24(20(3)4)30-18-22-13-11-21(12-14-22)17-29-23/h11-14,19-20,23-24,29-30H,5-10,15-18H2,1-4H3,(H,27,31)(H,28,32)/t23-,24-/m0/s1
InChIKeyWTQZRSKBWHSUJE-ZEQRLZLVSA-N
XLogP3.50
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,15S)-4,15-di(propan-2-yl)-3,6,13,16-tetrazatetracyclo[16.6.6.019,24.025,30]triaconta-1(24),18,20,22,25,27,29-heptaene-5,14-dione
CID 101379525
(4S,13S)-4,13-di(butan-2-yl)-3,6,11,14-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione
CID 12989126
(4S,7R,12R,15S,25S,28R,33R,36S)-4,15,25,36-tetra(propan-2-yl)-3,6,13,16,24,27,34,37-octazapentacyclo[37.3.1.118,22.07,12.028,33]tetratetraconta-1(43),18(44),19,21,39,41-hexaene-5,14,26,35-tetrone
CID 102412577
(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone
CID 177436992
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CID 23959350
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CID 11995356
trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211203
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
(2S)-2-propan-2-yl-1,4-diazaspiro[5.5]undecan-3-one
CID 131543216
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CID 96604555

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione?
The IUPAC name of (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione (CID 101248774) is (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione.
What is the SMILES notation for (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione?
The canonical SMILES for (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione is CC(C)[C@@H]1NCc2ccc(cc2)CN[C@@H](C(C)C)C(=O)NCCCCCCCCNC1=O.
What is the InChIKey of (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione?
The InChIKey is WTQZRSKBWHSUJE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H44N4O2/c1-19(2)23-25(31)27-15-9-7-5-6-8-10-16-28-26(32)24(20(3)4)30-18-22-13-11-21(12-14-22)17-29-23/h11-14,19-20,23-24,29-30H,5-10,15-18H2,1-4H3,(H,27,31)(H,28,32)/t23-,24-/m0/s1.
What are the key properties of (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione?
(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione has a molecular weight of 444.66 g/mol, XLogP of 3.50, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione is sourced from PubChem (CID 101248774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).