(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C32H39N11O4 — CID 131927976

IUPAC(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1
InChIInChI=1S/C32H39N11O4/c1-18(2)28-31(47)37-25(12-21-8-6-5-7-9-21)29(45)33-14-22-15-42(40-39-22)23-13-26(30(46)38-28)41(16-23)27(44)11-10-24-19(3)36-32-34-17-35-43(32)20(24)4/h5-9,15,17-18,23,25-26,28H,10-14,16H2,1-4H3,(H,33,45)(H,37,47)(H,38,46)/t23-,25+,26-,28-/m0/s1
InChIKeyXWGNWIYLYPXIKJ-IWEUKVTLSA-N
MW641.74 g/mol
LogP0.61
Rot. Bonds6

About (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131927976) has the molecular formula C32H39N11O4 and a molecular weight of 641.74 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

Compound Name(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
PubChem CID131927976
Molecular FormulaC32H39N11O4
Molecular Weight641.74 g/mol
Exact Mass641.32
IUPAC Name(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1
InChIInChI=1S/C32H39N11O4/c1-18(2)28-31(47)37-25(12-21-8-6-5-7-9-21)29(45)33-14-22-15-42(40-39-22)23-13-26(30(46)38-28)41(16-23)27(44)11-10-24-19(3)36-32-34-17-35-43(32)20(24)4/h5-9,15,17-18,23,25-26,28H,10-14,16H2,1-4H3,(H,33,45)(H,37,47)(H,38,46)/t23-,25+,26-,28-/m0/s1
InChIKeyXWGNWIYLYPXIKJ-IWEUKVTLSA-N
XLogP0.61
TPSA181.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione with MolForge

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Related Compounds

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CID 131944491
(2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131897701
(2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131909192
(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(pyridine-4-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131942548
(2S,5S,8S,11R)-11-benzyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131944767
(2S,5S,8S,11R)-11-benzyl-4-[(2S)-oxolane-2-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131924635
(2S,5S,8S,11R)-11-benzyl-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131939129
(2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131892319
(2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
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(2S,5S,8S,11R)-11-benzyl-4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131920821
(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131934253
(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid
CID 71569686

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131927976) is (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.
What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is Cc1nc2ncnn2c(C)c1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1.
What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The InChIKey is XWGNWIYLYPXIKJ-IWEUKVTLSA-N. The full InChI is InChI=1S/C32H39N11O4/c1-18(2)28-31(47)37-25(12-21-8-6-5-7-9-21)29(45)33-14-22-15-42(40-39-22)23-13-26(30(46)38-28)41(16-23)27(44)11-10-24-19(3)36-32-34-17-35-43(32)20(24)4/h5-9,15,17-18,23,25-26,28H,10-14,16H2,1-4H3,(H,33,45)(H,37,47)(H,38,46)/t23-,25+,26-,28-/m0/s1.
What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
(2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 641.74 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R)-11-benzyl-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131927976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).