(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C32H38F3N5O5 — CID 135090047

IUPAC(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C32H38F3N5O5/c1-19(2)27-29(43)37-24(16-21-8-5-4-6-9-21)17-39(31(45)22-11-13-23(14-12-22)32(33,34)35)18-26(41)36-20(3)30(44)40-15-7-10-25(40)28(42)38-27/h4-6,8-9,11-14,19-20,24-25,27H,7,10,15-18H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)/t20-,24-,25+,27-/m0/s1
InChIKeyPZNKXRGMEAYFSI-NIXYAPBQSA-N
MW629.68 g/mol
LogP2.53
Rot. Bonds4

About (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 135090047) has the molecular formula C32H38F3N5O5 and a molecular weight of 629.68 g/mol. Its IUPAC name is (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
PubChem CID135090047
Molecular FormulaC32H38F3N5O5
Molecular Weight629.68 g/mol
Exact Mass629.28
IUPAC Name(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C32H38F3N5O5/c1-19(2)27-29(43)37-24(16-21-8-5-4-6-9-21)17-39(31(45)22-11-13-23(14-12-22)32(33,34)35)18-26(41)36-20(3)30(44)40-15-7-10-25(40)28(42)38-27/h4-6,8-9,11-14,19-20,24-25,27H,7,10,15-18H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)/t20-,24-,25+,27-/m0/s1
InChIKeyPZNKXRGMEAYFSI-NIXYAPBQSA-N
XLogP2.53
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.68
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone with MolForge

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Related Compounds

(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135091715
(3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135110543
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135116865
(3S,9S,12S,15R)-9-benzyl-7-(2-benzylsulfonylbenzoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135102408
(3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135119016
(3S,9S,12S,15R)-9-benzyl-3-methyl-7-[2-(2-methylimidazol-1-yl)acetyl]-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135112687
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135120919
(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
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
(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
(3S,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-(1-methylbenzimidazole-5-carbonyl)-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135115578
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131916964

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 135090047) is (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is PZNKXRGMEAYFSI-NIXYAPBQSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-19(2)27-29(43)37-24(16-21-8-5-4-6-9-21)17-39(31(45)22-11-13-23(14-12-22)32(33,34)35)18-26(41)36-20(3)30(44)40-15-7-10-25(40)28(42)38-27/h4-6,8-9,11-14,19-20,24-25,27H,7,10,15-18H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)/t20-,24-,25+,27-/m0/s1.
What are the key properties of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 629.68 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 135090047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).