2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide

C27H44N6O3 — CID 155972048

IUPAC2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(CC(=O)Nc4ccn(C)n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C27H44N6O3/c1-18(2)22-9-8-19(3)12-27(36)33-15-20-13-21(23(33)6-5-7-25(34)28-22)16-32(14-20)17-26(35)29-24-10-11-31(4)30-24/h10-11,18-23H,5-9,12-17H2,1-4H3,(H,28,34)(H,29,30,35)/t19-,20+,21+,22+,23+/m1/s1
InChIKeyUPXGQWNAABBEJA-QCBQRGATSA-N
MW500.69 g/mol
LogP2.64
Rot. Bonds4

About 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide

2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 155972048) has the molecular formula C27H44N6O3 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID155972048
Molecular FormulaC27H44N6O3
Molecular Weight500.69 g/mol
Exact Mass500.35
IUPAC Name2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(CC(=O)Nc4ccn(C)n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C27H44N6O3/c1-18(2)22-9-8-19(3)12-27(36)33-15-20-13-21(23(33)6-5-7-25(34)28-22)16-32(14-20)17-26(35)29-24-10-11-31(4)30-24/h10-11,18-23H,5-9,12-17H2,1-4H3,(H,28,34)(H,29,30,35)/t19-,20+,21+,22+,23+/m1/s1
InChIKeyUPXGQWNAABBEJA-QCBQRGATSA-N
XLogP2.64
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide (CID 155972048) is 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(CC(=O)Nc4ccn(C)n4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is UPXGQWNAABBEJA-QCBQRGATSA-N. The full InChI is InChI=1S/C27H44N6O3/c1-18(2)22-9-8-19(3)12-27(36)33-15-20-13-21(23(33)6-5-7-25(34)28-22)16-32(14-20)17-26(35)29-24-10-11-31(4)30-24/h10-11,18-23H,5-9,12-17H2,1-4H3,(H,28,34)(H,29,30,35)/t19-,20+,21+,22+,23+/m1/s1.
What are the key properties of 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide?
2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 500.69 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 155972048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).