(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

C38H45N5O7S — CID 135102408

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)C[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C38H45N5O7S/c1-25(2)34-36(46)40-29(21-27-13-6-4-7-14-27)22-42(23-33(44)39-26(3)37(47)43-20-12-18-31(43)35(45)41-34)38(48)30-17-10-11-19-32(30)51(49,50)24-28-15-8-5-9-16-28/h4-11,13-17,19,25-26,29,31,34H,12,18,20-24H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t26-,29-,31+,34-/m0/s1
InChIKeyZSHYMLFHOWLEQQ-WMXNSWBJSA-N
MW715.87 g/mol
LogP2.48
Rot. Bonds7

About (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

(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 (PubChem CID 135102408) has the molecular formula C38H45N5O7S and a molecular weight of 715.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135102408
Molecular FormulaC38H45N5O7S
Molecular Weight715.87 g/mol
Exact Mass715.30
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)C[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C38H45N5O7S/c1-25(2)34-36(46)40-29(21-27-13-6-4-7-14-27)22-42(23-33(44)39-26(3)37(47)43-20-12-18-31(43)35(45)41-34)38(48)30-17-10-11-19-32(30)51(49,50)24-28-15-8-5-9-16-28/h4-11,13-17,19,25-26,29,31,34H,12,18,20-24H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t26-,29-,31+,34-/m0/s1
InChIKeyZSHYMLFHOWLEQQ-WMXNSWBJSA-N
XLogP2.48
TPSA162.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.87
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 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-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-[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-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135090047
(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
(10S,13R)-10-benzyl-4-(2-benzylsulfonylbenzoyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166624329
(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
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
(3S,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-(1-methylimidazole-4-carbonyl)-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135110308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)C[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is ZSHYMLFHOWLEQQ-WMXNSWBJSA-N. The full InChI is InChI=1S/C38H45N5O7S/c1-25(2)34-36(46)40-29(21-27-13-6-4-7-14-27)22-42(23-33(44)39-26(3)37(47)43-20-12-18-31(43)35(45)41-34)38(48)30-17-10-11-19-32(30)51(49,50)24-28-15-8-5-9-16-28/h4-11,13-17,19,25-26,29,31,34H,12,18,20-24H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t26-,29-,31+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 715.87 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135102408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).