(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone

C33H42N4O5 — CID 53390607

IUPAC(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone
SMILESCC(C)(C)Oc1ccc(C[C@@H]2NC(=O)CC(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C33H42N4O5/c1-33(2,3)42-25-15-13-23(14-16-25)20-26-31(40)37-18-8-12-28(37)32(41)36-17-7-11-27(36)30(39)34-24(21-29(38)35-26)19-22-9-5-4-6-10-22/h4-6,9-10,13-16,24,26-28H,7-8,11-12,17-21H2,1-3H3,(H,34,39)(H,35,38)/t24?,26-,27-,28-/m0/s1
InChIKeyQUSGQBIDGXZVIT-KYEBIKGNSA-N
MW574.72 g/mol
LogP3.00
Rot. Bonds5

About (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone

(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone (PubChem CID 53390607) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone.

Molecular Properties

Compound Name(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone
PubChem CID53390607
Molecular FormulaC33H42N4O5
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Name(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone
SMILESCC(C)(C)Oc1ccc(C[C@@H]2NC(=O)CC(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C33H42N4O5/c1-33(2,3)42-25-15-13-23(14-16-25)20-26-31(40)37-18-8-12-28(37)32(41)36-17-7-11-27(36)30(39)34-24(21-29(38)35-26)19-22-9-5-4-6-10-22/h4-6,9-10,13-16,24,26-28H,7-8,11-12,17-21H2,1-3H3,(H,34,39)(H,35,38)/t24?,26-,27-,28-/m0/s1
InChIKeyQUSGQBIDGXZVIT-KYEBIKGNSA-N
XLogP3.00
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,9S,13S,16S)-9-benzyl-13-[(4-hydroxyphenyl)methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S)-9-benzyl-13-(1H-indol-3-ylmethyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S)-9-benzyl-13-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(1S,7S,10S,14S,17S,22S)-10,14-dibenzyl-3,9,13,16-tetrazatetracyclo[14.7.0.03,7.017,22]tricosane-2,8,12,15-tetrone
CID 159601915
[(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate
CID 15974665
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
(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
(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
6,10-dibenzyl-3-(hydroxymethyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone;6,10-dibenzyl-3-(3-oxopentyl)-1,4,7,11-tetrazabicyclo[11.3.0]hexadecane-2,5,8,12-tetrone
CID 160635542
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
CID 134958891
(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10350241
(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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone?
The IUPAC name of (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone (CID 53390607) is (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone.
What is the SMILES notation for (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone?
The canonical SMILES for (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone is CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)CC(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone?
The InChIKey is QUSGQBIDGXZVIT-KYEBIKGNSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-33(2,3)42-25-15-13-23(14-16-25)20-26-31(40)37-18-8-12-28(37)32(41)36-17-7-11-27(36)30(39)34-24(21-29(38)35-26)19-22-9-5-4-6-10-22/h4-6,9-10,13-16,24,26-28H,7-8,11-12,17-21H2,1-3H3,(H,34,39)(H,35,38)/t24?,26-,27-,28-/m0/s1.
What are the key properties of (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone?
(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone has a molecular weight of 574.72 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone is sourced from PubChem (CID 53390607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).