(6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone

C28H40N6O5 — CID 154721432

IUPAC(6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone
SMILESCCC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)[C@@H]2N[C@@H](C)C(=O)N12
InChIInChI=1S/C28H40N6O5/c1-5-16(2)23-27(38)29-15-22(35)33-13-9-12-21(33)26(37)32-20(14-19-10-7-6-8-11-19)25(36)31-17(3)24-30-18(4)28(39)34(23)24/h6-8,10-11,16-18,20-21,23-24,30H,5,9,12-15H2,1-4H3,(H,29,38)(H,31,36)(H,32,37)/t16?,17-,18-,20-,21-,23-,24+/m0/s1
InChIKeyRFMYLHXMNVIJQB-FDNXFSQRSA-N
MW540.67 g/mol
LogP-0.10
Rot. Bonds4

About (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone

(6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone (PubChem CID 154721432) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone.

Molecular Properties

Compound Name(6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone
PubChem CID154721432
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Name(6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone
SMILESCCC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)[C@@H]2N[C@@H](C)C(=O)N12
InChIInChI=1S/C28H40N6O5/c1-5-16(2)23-27(38)29-15-22(35)33-13-9-12-21(33)26(37)32-20(14-19-10-7-6-8-11-19)25(36)31-17(3)24-30-18(4)28(39)34(23)24/h6-8,10-11,16-18,20-21,23-24,30H,5,9,12-15H2,1-4H3,(H,29,38)(H,31,36)(H,32,37)/t16?,17-,18-,20-,21-,23-,24+/m0/s1
InChIKeyRFMYLHXMNVIJQB-FDNXFSQRSA-N
XLogP-0.10
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone with MolForge

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Related Compounds

(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
(6S,9S,12S,15S,18S)-15-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 44584357
24-benzyl-15,27-di(butan-2-yl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 162796516
(3S,9S,15S,24S,27S,30S)-24-benzyl-15-butan-2-yl-27-[(2S)-butan-2-yl]-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 138392132
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(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
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
(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
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286

Frequently Asked Questions

What is the IUPAC name of (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone?
The IUPAC name of (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone (CID 154721432) is (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone.
What is the SMILES notation for (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone?
The canonical SMILES for (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone is CCC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)[C@@H]2N[C@@H](C)C(=O)N12.
What is the InChIKey of (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone?
The InChIKey is RFMYLHXMNVIJQB-FDNXFSQRSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-5-16(2)23-27(38)29-15-22(35)33-13-9-12-21(33)26(37)32-20(14-19-10-7-6-8-11-19)25(36)31-17(3)24-30-18(4)28(39)34(23)24/h6-8,10-11,16-18,20-21,23-24,30H,5,9,12-15H2,1-4H3,(H,29,38)(H,31,36)(H,32,37)/t16?,17-,18-,20-,21-,23-,24+/m0/s1.
What are the key properties of (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone?
(6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone has a molecular weight of 540.67 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,11R,12S,15S,18S)-15-benzyl-6-butan-2-yl-9,12-dimethyl-1,4,7,10,13,16-hexazatricyclo[16.3.0.07,11]henicosane-2,5,8,14,17-pentone is sourced from PubChem (CID 154721432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).