(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

C33H45N7O7 — CID 137205324

IUPAC(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
SMILESCCc1nc(C)c(CC(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)CC)NC(=O)C2)c(=O)[nH]1
InChIInChI=1S/C33H45N7O7/c1-5-19(3)29-33(47)40-17-22(41)15-25(40)32(46)36-24(14-21-10-8-7-9-11-21)31(45)34-12-13-39(18-27(42)38-29)28(43)16-23-20(4)35-26(6-2)37-30(23)44/h7-11,19,22,24-25,29,41H,5-6,12-18H2,1-4H3,(H,34,45)(H,36,46)(H,38,42)(H,35,37,44)/t19-,22+,24-,25-,29-/m0/s1
InChIKeyJGTBJQDPRVNZPT-QTHFDVOSSA-N
MW651.77 g/mol
LogP-0.64
Rot. Bonds7

About (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

(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 (PubChem CID 137205324) has the molecular formula C33H45N7O7 and a molecular weight of 651.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137205324
Molecular FormulaC33H45N7O7
Molecular Weight651.77 g/mol
Exact Mass651.34
IUPAC Name(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
SMILESCCc1nc(C)c(CC(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)CC)NC(=O)C2)c(=O)[nH]1
InChIInChI=1S/C33H45N7O7/c1-5-19(3)29-33(47)40-17-22(41)15-25(40)32(46)36-24(14-21-10-8-7-9-11-21)31(45)34-12-13-39(18-27(42)38-29)28(43)16-23-20(4)35-26(6-2)37-30(23)44/h7-11,19,22,24-25,29,41H,5-6,12-18H2,1-4H3,(H,34,45)(H,36,46)(H,38,42)(H,35,37,44)/t19-,22+,24-,25-,29-/m0/s1
InChIKeyJGTBJQDPRVNZPT-QTHFDVOSSA-N
XLogP-0.64
TPSA193.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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]-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
CID 131902767
(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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc(C)c(CC(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)CC)NC(=O)C2)c(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is JGTBJQDPRVNZPT-QTHFDVOSSA-N. The full InChI is InChI=1S/C33H45N7O7/c1-5-19(3)29-33(47)40-17-22(41)15-25(40)32(46)36-24(14-21-10-8-7-9-11-21)31(45)34-12-13-39(18-27(42)38-29)28(43)16-23-20(4)35-26(6-2)37-30(23)44/h7-11,19,22,24-25,29,41H,5-6,12-18H2,1-4H3,(H,34,45)(H,36,46)(H,38,42)(H,35,37,44)/t19-,22+,24-,25-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.77 g/mol, XLogP of -0.64, 7 rotatable bonds, 5 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-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 is sourced from PubChem (CID 137205324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).