2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid

C39H40N4O9 — CID 167275429

About 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 167275429) has the molecular formula C39H40N4O9 and a molecular weight of 708.77 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 167275429
• Molecular Formula: C39H40N4O9
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.28
• IUPAC Name: 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)COCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C39H40N4O9/c1-22(2)15-31(42-35(45)20-50-21-36(46)47)38(49)43-32(16-23-7-11-27(44)12-8-23)37(48)41-26-10-14-30-34(18-26)52-33-17-25(40)9-13-29(33)39(30)28-6-4-3-5-24(28)19-51-39/h3-14,17-18,22,31-32,44H,15-16,19-21,40H2,1-2H3,(H,41,48)(H,42,45)(H,43,49)(H,46,47)/t31-,32-,39?/m0/s1
• InChIKey: JQNGBJHGJYWHBB-ZTRDRQHYSA-N
• XLogP: 4.20
• TPSA: 198.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid (CID 167275429) is 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid is CC(C)C[C@H](NC(=O)COCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)Oc1cc(N)ccc1C21OCc2ccccc21.

What is the InChIKey of 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid?

The InChIKey is JQNGBJHGJYWHBB-ZTRDRQHYSA-N. The full InChI is InChI=1S/C39H40N4O9/c1-22(2)15-31(42-35(45)20-50-21-36(46)47)38(49)43-32(16-23-7-11-27(44)12-8-23)37(48)41-26-10-14-30-34(18-26)52-33-17-25(40)9-13-29(33)39(30)28-6-4-3-5-24(28)19-51-39/h3-14,17-18,22,31-32,44H,15-16,19-21,40H2,1-2H3,(H,41,48)(H,42,45)(H,43,49)(H,46,47)/t31-,32-,39?/m0/s1.

What are the key properties of 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid?

2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 708.77 g/mol, XLogP of 4.20, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-1-[[(2S)-1-[(6'-aminospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 167275429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).