(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone

C26H42N6O6 — CID 15384512

IUPAC(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C26H42N6O6/c1-15(2)11-17-23(35)27-13-21(33)32-10-6-8-20(32)26(38)30-18(12-16(3)4)24(36)28-14-22(34)31-9-5-7-19(31)25(37)29-17/h15-20H,5-14H2,1-4H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t17-,18-,19-,20-/m0/s1
InChIKeyVBNGUYHGHLHCDW-MUGJNUQGSA-N
MW534.66 g/mol
LogP-0.72
Rot. Bonds4

About (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone

(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone (PubChem CID 15384512) has the molecular formula C26H42N6O6 and a molecular weight of 534.66 g/mol. Its IUPAC name is (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone.

Molecular Properties

Compound Name(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
PubChem CID15384512
Molecular FormulaC26H42N6O6
Molecular Weight534.66 g/mol
Exact Mass534.32
IUPAC Name(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C26H42N6O6/c1-15(2)11-17-23(35)27-13-21(33)32-10-6-8-20(32)26(38)30-18(12-16(3)4)24(36)28-14-22(34)31-9-5-7-19(31)25(37)29-17/h15-20H,5-14H2,1-4H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t17-,18-,19-,20-/m0/s1
InChIKeyVBNGUYHGHLHCDW-MUGJNUQGSA-N
XLogP-0.72
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone with MolForge

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Related Compounds

(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 101219153
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 21155793
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal
CID 102287187
(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
CID 11366437
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
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(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 146682068
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Frequently Asked Questions

What is the IUPAC name of (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
The IUPAC name of (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone (CID 15384512) is (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone.
What is the SMILES notation for (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
The canonical SMILES for (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O.
What is the InChIKey of (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
The InChIKey is VBNGUYHGHLHCDW-MUGJNUQGSA-N. The full InChI is InChI=1S/C26H42N6O6/c1-15(2)11-17-23(35)27-13-21(33)32-10-6-8-20(32)26(38)30-18(12-16(3)4)24(36)28-14-22(34)31-9-5-7-19(31)25(37)29-17/h15-20H,5-14H2,1-4H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone?
(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone has a molecular weight of 534.66 g/mol, XLogP of -0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 15384512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).