methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

C27H32N4O7 — CID 74228666

About methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (PubChem CID 74228666) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• PubChem CID: 74228666
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• SMILES: COC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)CNC(=O)c3ccco3)CC2)C1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H32N4O7/c1-37-26(36)20(29-24(34)19-6-3-2-4-7-19)16-22(32)31-14-11-27(18-31)9-12-30(13-10-27)23(33)17-28-25(35)21-8-5-15-38-21/h2-8,15,20H,9-14,16-18H2,1H3,(H,28,35)(H,29,34)/t20-/m0/s1
• InChIKey: ACGZUYZFTMRKRV-FQEVSTJZSA-N
• XLogP: 1.21
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (CID 74228666) is methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.

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

The canonical SMILES for methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is COC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=O)CNC(=O)c3ccco3)CC2)C1)NC(=O)c1ccccc1.

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

The InChIKey is ACGZUYZFTMRKRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-37-26(36)20(29-24(34)19-6-3-2-4-7-19)16-22(32)31-14-11-27(18-31)9-12-30(13-10-27)23(33)17-28-25(35)21-8-5-15-38-21/h2-8,15,20H,9-14,16-18H2,1H3,(H,28,35)(H,29,34)/t20-/m0/s1.

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

methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate has a molecular weight of 524.57 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-benzamido-4-[8-[2-(furan-2-carbonylamino)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is sourced from PubChem (CID 74228666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).