propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C37H53N5O8 — CID 90985931

About propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 90985931) has the molecular formula C37H53N5O8 and a molecular weight of 695.86 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 90985931
• Molecular Formula: C37H53N5O8
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.39
• IUPAC Name: propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: CCCNC(Cc1ccc(OC(C)=O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C37H53N5O8/c1-8-18-38-30(20-28-14-16-29(17-15-28)50-26(7)43)35(46)40-25(6)34(45)39-22-33(44)41-31(21-27-12-10-9-11-13-27)36(47)42-32(19-23(2)3)37(48)49-24(4)5/h9-17,23-25,30-32,38H,8,18-22H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)
• InChIKey: BSSJAFOHQGJCHT-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 181.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 90985931) is propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCCNC(Cc1ccc(OC(C)=O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is BSSJAFOHQGJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O8/c1-8-18-38-30(20-28-14-16-29(17-15-28)50-26(7)43)35(46)40-25(6)34(45)39-22-33(44)41-31(21-27-12-10-9-11-13-27)36(47)42-32(19-23(2)3)37(48)49-24(4)5/h9-17,23-25,30-32,38H,8,18-22H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47).

What are the key properties of propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 695.86 g/mol, XLogP of 2.35, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[2-[2-[[3-(4-acetyloxyphenyl)-2-(propylamino)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 90985931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).