2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid

C35H43N5O4 — CID 175786694

About 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid

2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid (PubChem CID 175786694) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid
• PubChem CID: 175786694
• Molecular Formula: C35H43N5O4
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.33
• IUPAC Name: 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid
• SMILES: CN(CC(=O)O)[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C35H43N5O4/c1-37(23-33(42)43)29-15-19-40(31(20-29)27-12-6-3-7-13-27)34(44)38-18-14-28(35(24-38)16-8-9-17-35)22-39-25-36-30(21-32(39)41)26-10-4-2-5-11-26/h2-7,10-13,21,25,28-29,31H,8-9,14-20,22-24H2,1H3,(H,42,43)/t28-,29+,31-/m0/s1
• InChIKey: BTJQFCBBRCBUBH-FLBADVGZSA-N
• XLogP: 5.13
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid?

The IUPAC name of 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid (CID 175786694) is 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid?

The canonical SMILES for 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid is CN(CC(=O)O)[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.

What is the InChIKey of 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid?

The InChIKey is BTJQFCBBRCBUBH-FLBADVGZSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-37(23-33(42)43)29-15-19-40(31(20-29)27-12-6-3-7-13-27)34(44)38-18-14-28(35(24-38)16-8-9-17-35)22-39-25-36-30(21-32(39)41)26-10-4-2-5-11-26/h2-7,10-13,21,25,28-29,31H,8-9,14-20,22-24H2,1H3,(H,42,43)/t28-,29+,31-/m0/s1.

What are the key properties of 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid?

2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid has a molecular weight of 597.76 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 175786694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).