methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

C29H36N4O5 — CID 74228977

About methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (PubChem CID 74228977) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• PubChem CID: 74228977
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• SMILES: COC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)Nc3ccc(C)cc3C)CC2)C1)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H36N4O5/c1-20-9-10-23(21(2)17-20)31-28(37)32-14-11-29(12-15-32)13-16-33(19-29)25(34)18-24(27(36)38-3)30-26(35)22-7-5-4-6-8-22/h4-10,17,24H,11-16,18-19H2,1-3H3,(H,30,35)(H,31,37)/t24-/m0/s1
• InChIKey: UYGUCCIGJIEZRD-DEOSSOPVSA-N
• XLogP: 3.51
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?

The IUPAC name of methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (CID 74228977) is methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?

The canonical SMILES for methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is COC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)Nc3ccc(C)cc3C)CC2)C1)NC(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?

The InChIKey is UYGUCCIGJIEZRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-20-9-10-23(21(2)17-20)31-28(37)32-14-11-29(12-15-32)13-16-33(19-29)25(34)18-24(27(36)38-3)30-26(35)22-7-5-4-6-8-22/h4-10,17,24H,11-16,18-19H2,1-3H3,(H,30,35)(H,31,37)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?

methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate has a molecular weight of 520.63 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is sourced from PubChem (CID 74228977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).