benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C29H30N6O5 — CID 13013974

About benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 13013974) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 13013974
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)N1
• InChI: InChI=1S/C29H30N6O5/c36-26-11-10-23(33-26)27(37)34-24(13-20-15-30-17-32-20)28(38)35-25(29(39)40-16-18-6-2-1-3-7-18)12-19-14-31-22-9-5-4-8-21(19)22/h1-9,14-15,17,23-25,31H,10-13,16H2,(H,30,32)(H,33,36)(H,34,37)(H,35,38)/t23-,24-,25-/m0/s1
• InChIKey: NQJJRQXHGGJPLJ-SDHOMARFSA-N
• XLogP: 1.67
• TPSA: 158.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 13013974) is benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate is O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)N1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is NQJJRQXHGGJPLJ-SDHOMARFSA-N. The full InChI is InChI=1S/C29H30N6O5/c36-26-11-10-23(33-26)27(37)34-24(13-20-15-30-17-32-20)28(38)35-25(29(39)40-16-18-6-2-1-3-7-18)12-19-14-31-22-9-5-4-8-21(19)22/h1-9,14-15,17,23-25,31H,10-13,16H2,(H,30,32)(H,33,36)(H,34,37)(H,35,38)/t23-,24-,25-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 542.60 g/mol, XLogP of 1.67, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 13013974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).