4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

C22H37N5O5S2 — CID 162885647

IUPAC4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
SMILESCC(C)CC1NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2
InChIInChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)24-14-8-33-34-9-15(25-19(14)29)20(30)26-17(12(5)6)22(32)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,28)(H,25,29)(H,26,30)(H,27,32)
InChIKeyCOOVLPUBLIXDHW-UHFFFAOYSA-N
MW515.70 g/mol
LogP0.18
Rot. Bonds4

About 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone (PubChem CID 162885647) has the molecular formula C22H37N5O5S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone.

Molecular Properties

Compound Name4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
PubChem CID162885647
Molecular FormulaC22H37N5O5S2
Molecular Weight515.70 g/mol
Exact Mass515.22
IUPAC Name4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
SMILESCC(C)CC1NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2
InChIInChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)24-14-8-33-34-9-15(25-19(14)29)20(30)26-17(12(5)6)22(32)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,28)(H,25,29)(H,26,30)(H,27,32)
InChIKeyCOOVLPUBLIXDHW-UHFFFAOYSA-N
XLogP0.18
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone with MolForge

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Related Compounds

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CID 52949314
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
tert-butyl N-[4-[(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-3,6,9,12,18-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecan-10-yl]butyl]carbamate
CID 134147375
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(3R,6S,9S,12S,15S)-3-[(4-bromophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
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(3R,6S,9R,12S,15R)-3-[[4-(methylamino)phenyl]methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
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(1S,4S,7S,10S,13S,16S)-7-(4-aminobutyl)-10-(2-methylpropyl)-4-propan-2-yl-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosane-2,5,8,11,20-pentone
CID 10940294

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
The IUPAC name of 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone (CID 162885647) is 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone.
What is the SMILES notation for 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
The canonical SMILES for 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone is CC(C)CC1NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2.
What is the InChIKey of 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
The InChIKey is COOVLPUBLIXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)24-14-8-33-34-9-15(25-19(14)29)20(30)26-17(12(5)6)22(32)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,28)(H,25,29)(H,26,30)(H,27,32).
What are the key properties of 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone has a molecular weight of 515.70 g/mol, XLogP of 0.18, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone is sourced from PubChem (CID 162885647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).