(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C33H41N7O6S — CID 131937140

IUPAC(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2cc(-c3cccs3)nn2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C33H41N7O6S/c1-4-20(2)29-33(46)40-18-22(41)16-25(40)31(44)35-24(15-21-9-6-5-7-10-21)30(43)34-12-13-39(19-28(42)36-29)32(45)26-17-23(37-38(26)3)27-11-8-14-47-27/h5-11,14,17,20,22,24-25,29,41H,4,12-13,15-16,18-19H2,1-3H3,(H,34,43)(H,35,44)(H,36,42)/t20-,22+,24-,25-,29-/m0/s1
InChIKeyFRAJOYRRYQNAFR-HKUPAENWSA-N
MW663.80 g/mol
LogP0.94
Rot. Bonds6

About (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 131937140) has the molecular formula C33H41N7O6S and a molecular weight of 663.80 g/mol. Its IUPAC name is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
PubChem CID131937140
Molecular FormulaC33H41N7O6S
Molecular Weight663.80 g/mol
Exact Mass663.28
IUPAC Name(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2cc(-c3cccs3)nn2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C33H41N7O6S/c1-4-20(2)29-33(46)40-18-22(41)16-25(40)31(44)35-24(15-21-9-6-5-7-10-21)30(43)34-12-13-39(19-28(42)36-29)32(45)26-17-23(37-38(26)3)27-11-8-14-47-27/h5-11,14,17,20,22,24-25,29,41H,4,12-13,15-16,18-19H2,1-3H3,(H,34,43)(H,35,44)(H,36,42)/t20-,22+,24-,25-,29-/m0/s1
InChIKeyFRAJOYRRYQNAFR-HKUPAENWSA-N
XLogP0.94
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.80
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone with MolForge

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Related Compounds

(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131920572
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131925513
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[2-(3-hydroxyphenyl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131912154
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131940868
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131952495
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 137205324
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(piperidine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
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(1R,4R,10S,14R)-4-benzyl-6-methyl-16-(1-methyl-3-phenylpyrazole-5-carbonyl)-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154565548
(3R,12S,15S,17R)-12-benzyl-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131907790
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131894361

Frequently Asked Questions

What is the IUPAC name of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 131937140) is (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2cc(-c3cccs3)nn2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is FRAJOYRRYQNAFR-HKUPAENWSA-N. The full InChI is InChI=1S/C33H41N7O6S/c1-4-20(2)29-33(46)40-18-22(41)16-25(40)31(44)35-24(15-21-9-6-5-7-10-21)30(43)34-12-13-39(19-28(42)36-29)32(45)26-17-23(37-38(26)3)27-11-8-14-47-27/h5-11,14,17,20,22,24-25,29,41H,4,12-13,15-16,18-19H2,1-3H3,(H,34,43)(H,35,44)(H,36,42)/t20-,22+,24-,25-,29-/m0/s1.
What are the key properties of (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 663.80 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131937140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).