tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate

C31H41N3O3 — CID 137385224

About tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate

tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate (PubChem CID 137385224) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate
• PubChem CID: 137385224
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate
• SMILES: CN(CCC(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncnc3)CCC12
• InChI: InChI=1S/C31H41N3O3/c1-30(2,3)37-28(35)13-15-34(5)29(36)21-7-8-23-20(16-21)6-9-25-24(23)12-14-31(4)26(10-11-27(25)31)22-17-32-19-33-18-22/h7-8,16-19,24-27H,6,9-15H2,1-5H3
• InChIKey: DFGRHMQTXCNNHK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 72.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate?

The IUPAC name of tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate (CID 137385224) is tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate.

What is the SMILES notation for tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate?

The canonical SMILES for tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate is CN(CCC(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncnc3)CCC12.

What is the InChIKey of tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate?

The InChIKey is DFGRHMQTXCNNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-30(2,3)37-28(35)13-15-34(5)29(36)21-7-8-23-20(16-21)6-9-25-24(23)12-14-31(4)26(10-11-27(25)31)22-17-32-19-33-18-22/h7-8,16-19,24-27H,6,9-15H2,1-5H3.

What are the key properties of tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate?

tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate has a molecular weight of 503.69 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 137385224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).