4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide

C35H39N5O5 — CID 170545312

About 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide

4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide (PubChem CID 170545312) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide
• PubChem CID: 170545312
• Molecular Formula: C35H39N5O5
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.30
• IUPAC Name: 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide
• SMILES: NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C35H39N5O5/c36-28(17-23-12-14-26(41)15-13-23)35(45)40-16-6-11-31(40)32(42)20-24(19-25-21-38-29-10-5-4-9-27(25)29)34(44)39-30(33(37)43)18-22-7-2-1-3-8-22/h1-5,7-10,12-15,21,24,28,30-31,38,41H,6,11,16-20,36H2,(H2,37,43)(H,39,44)
• InChIKey: DCXZIQDILNTNNB-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 171.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide?

The IUPAC name of 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide (CID 170545312) is 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide.

What is the SMILES notation for 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide?

The canonical SMILES for 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide is NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide?

The InChIKey is DCXZIQDILNTNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5/c36-28(17-23-12-14-26(41)15-13-23)35(45)40-16-6-11-31(40)32(42)20-24(19-25-21-38-29-10-5-4-9-27(25)29)34(44)39-30(33(37)43)18-22-7-2-1-3-8-22/h1-5,7-10,12-15,21,24,28,30-31,38,41H,6,11,16-20,36H2,(H2,37,43)(H,39,44).

What are the key properties of 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide?

4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide has a molecular weight of 609.73 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide is sourced from PubChem (CID 170545312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).