(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

C28H32N8O4 — CID 131942548

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccncc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H32N8O4/c1-17(2)24-27(39)31-22(12-18-6-4-3-5-7-18)25(37)30-14-20-15-36(34-33-20)21-13-23(26(38)32-24)35(16-21)28(40)19-8-10-29-11-9-19/h3-11,15,17,21-24H,12-14,16H2,1-2H3,(H,30,37)(H,31,39)(H,32,38)/t21-,22+,23-,24-/m0/s1
InChIKeyQOCYYIJEYFGLMA-KIHHCIJBSA-N
MW544.62 g/mol
LogP0.63
Rot. Bonds4

About (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

(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 (PubChem CID 131942548) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131942548
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccncc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H32N8O4/c1-17(2)24-27(39)31-22(12-18-6-4-3-5-7-18)25(37)30-14-20-15-36(34-33-20)21-13-23(26(38)32-24)35(16-21)28(40)19-8-10-29-11-9-19/h3-11,15,17,21-24H,12-14,16H2,1-2H3,(H,30,37)(H,31,39)(H,32,38)/t21-,22+,23-,24-/m0/s1
InChIKeyQOCYYIJEYFGLMA-KIHHCIJBSA-N
XLogP0.63
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-methoxyacetyl)-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 131944491
(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-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,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
CID 131931985
(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-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-[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-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-[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
(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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccncc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is QOCYYIJEYFGLMA-KIHHCIJBSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-17(2)24-27(39)31-22(12-18-6-4-3-5-7-18)25(37)30-14-20-15-36(34-33-20)21-13-23(26(38)32-24)35(16-21)28(40)19-8-10-29-11-9-19/h3-11,15,17,21-24H,12-14,16H2,1-2H3,(H,30,37)(H,31,39)(H,32,38)/t21-,22+,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.62 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131942548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).