(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C31H45N5O3 — CID 155972131

IUPAC(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCc1nc2ccc(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc2[nH]1
InChIInChI=1S/C31H45N5O3/c1-19(2)25-10-8-20(3)12-31(39)36-17-23-13-24(28(36)6-5-7-29(37)34-25)18-35(16-23)30(38)15-22-9-11-26-27(14-22)33-21(4)32-26/h9,11,14,19-20,23-25,28H,5-8,10,12-13,15-18H2,1-4H3,(H,32,33)(H,34,37)/t20-,23+,24+,25+,28+/m1/s1
InChIKeyHCTSSZSLGNUZRR-ULVXDUNQSA-N
MW535.73 g/mol
LogP4.22
Rot. Bonds3

About (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 155972131) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID155972131
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCc1nc2ccc(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc2[nH]1
InChIInChI=1S/C31H45N5O3/c1-19(2)25-10-8-20(3)12-31(39)36-17-23-13-24(28(36)6-5-7-29(37)34-25)18-35(16-23)30(38)15-22-9-11-26-27(14-22)33-21(4)32-26/h9,11,14,19-20,23-25,28H,5-8,10,12-13,15-18H2,1-4H3,(H,32,33)(H,34,37)/t20-,23+,24+,25+,28+/m1/s1
InChIKeyHCTSSZSLGNUZRR-ULVXDUNQSA-N
XLogP4.22
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924260
(1R,2S,8S,11R,16S)-11-methyl-18-(3-methylbutanoyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822718
(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822485
(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335052
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155493297
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(quinoxaline-2-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154823023
(1R,2S,8S,11R,16S)-18-(6-aminopyridine-3-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154818694
(1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924184
(1R,2S,8S,11R,16S)-11-methyl-18-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154819695
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154821092
(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335046

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 155972131) is (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is Cc1nc2ccc(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc2[nH]1.
What is the InChIKey of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is HCTSSZSLGNUZRR-ULVXDUNQSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-19(2)25-10-8-20(3)12-31(39)36-17-23-13-24(28(36)6-5-7-29(37)34-25)18-35(16-23)30(38)15-22-9-11-26-27(14-22)33-21(4)32-26/h9,11,14,19-20,23-25,28H,5-8,10,12-13,15-18H2,1-4H3,(H,32,33)(H,34,37)/t20-,23+,24+,25+,28+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 535.73 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 155972131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).