N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide

C31H32N4O6 — CID 177473276

About N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide

N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide (PubChem CID 177473276) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide
• PubChem CID: 177473276
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide
• SMILES: CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)N3CCOCC3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C31H32N4O6/c1-18(2)15-25(32)28(36)33-19-7-9-23-26(16-19)40-27-17-20(34-30(38)35-11-13-39-14-12-35)8-10-24(27)31(23)22-6-4-3-5-21(22)29(37)41-31/h3-10,16-18,25H,11-15,32H2,1-2H3,(H,33,36)(H,34,38)/t25-,31?/m0/s1
• InChIKey: ZFKGSESGFNUSGJ-ZGAORZAOSA-N
• XLogP: 4.43
• TPSA: 132.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide?

The IUPAC name of N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide (CID 177473276) is N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide is CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)N3CCOCC3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide?

The InChIKey is ZFKGSESGFNUSGJ-ZGAORZAOSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-18(2)15-25(32)28(36)33-19-7-9-23-26(16-19)40-27-17-20(34-30(38)35-11-13-39-14-12-35)8-10-24(27)31(23)22-6-4-3-5-21(22)29(37)41-31/h3-10,16-18,25H,11-15,32H2,1-2H3,(H,33,36)(H,34,38)/t25-,31?/m0/s1.

What are the key properties of N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide?

N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6'-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]morpholine-4-carboxamide is sourced from PubChem (CID 177473276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).