(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

C31H42N6O6S — CID 131952495

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CN(C(=O)Cc2sc(C)nc2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C31H42N6O6S/c1-5-18(2)28-31(43)37-16-22(38)14-24(37)30(42)34-23(13-21-9-7-6-8-10-21)29(41)32-11-12-36(17-26(39)35-28)27(40)15-25-19(3)33-20(4)44-25/h6-10,18,22-24,28,38H,5,11-17H2,1-4H3,(H,32,41)(H,34,42)(H,35,39)/t18-,22+,23-,24-,28-/m0/s1
InChIKeyRILNECCOTOLQJR-GXBGQURWSA-N
MW626.78 g/mol
LogP0.48
Rot. Bonds6

About (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

(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 (PubChem CID 131952495) has the molecular formula C31H42N6O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131952495
Molecular FormulaC31H42N6O6S
Molecular Weight626.78 g/mol
Exact Mass626.29
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CN(C(=O)Cc2sc(C)nc2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C31H42N6O6S/c1-5-18(2)28-31(43)37-16-22(38)14-24(37)30(42)34-23(13-21-9-7-6-8-10-21)29(41)32-11-12-36(17-26(39)35-28)27(40)15-25-19(3)33-20(4)44-25/h6-10,18,22-24,28,38H,5,11-17H2,1-4H3,(H,32,41)(H,34,42)(H,35,39)/t18-,22+,23-,24-,28-/m0/s1
InChIKeyRILNECCOTOLQJR-GXBGQURWSA-N
XLogP0.48
TPSA161.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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]-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-[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]-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]-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
(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-(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)-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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(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
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(3R)-piperidine-3-carbonyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131893834

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)Cc2sc(C)nc2C)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]-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?
The InChIKey is RILNECCOTOLQJR-GXBGQURWSA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-5-18(2)28-31(43)37-16-22(38)14-24(37)30(42)34-23(13-21-9-7-6-8-10-21)29(41)32-11-12-36(17-26(39)35-28)27(40)15-25-19(3)33-20(4)44-25/h6-10,18,22-24,28,38H,5,11-17H2,1-4H3,(H,32,41)(H,34,42)(H,35,39)/t18-,22+,23-,24-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.78 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).