benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate

C34H35N5O4 — CID 90665281

About benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate

benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate (PubChem CID 90665281) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
• PubChem CID: 90665281
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)[C@@H]1CCCN1
• InChI: InChI=1S/C34H35N5O4/c40-32(29-15-8-16-35-29)38-30(17-23-19-36-27-13-6-4-11-25(23)27)33(41)39-31(34(42)43-21-22-9-2-1-3-10-22)18-24-20-37-28-14-7-5-12-26(24)28/h1-7,9-14,19-20,29-31,35-37H,8,15-18,21H2,(H,38,40)(H,39,41)/t29-,30-,31-/m0/s1
• InChIKey: IRWOUNPLRNXEGV-CHQNGUEUSA-N
• XLogP: 3.90
• TPSA: 128.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate (CID 90665281) is benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)[C@@H]1CCCN1.

What is the InChIKey of benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?

The InChIKey is IRWOUNPLRNXEGV-CHQNGUEUSA-N. The full InChI is InChI=1S/C34H35N5O4/c40-32(29-15-8-16-35-29)38-30(17-23-19-36-27-13-6-4-11-25(23)27)33(41)39-31(34(42)43-21-22-9-2-1-3-10-22)18-24-20-37-28-14-7-5-12-26(24)28/h1-7,9-14,19-20,29-31,35-37H,8,15-18,21H2,(H,38,40)(H,39,41)/t29-,30-,31-/m0/s1.

What are the key properties of benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?

benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate has a molecular weight of 577.69 g/mol, XLogP of 3.90, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 90665281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).