3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid

C31H37N5O5 — CID 53391371

About 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid

3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 53391371) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
• PubChem CID: 53391371
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC(CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C31H37N5O5/c32-24(17-21-19-33-25-11-5-4-10-23(21)25)30(40)36-15-7-13-27(36)31(41)35-14-6-12-26(35)29(39)34-22(18-28(37)38)16-20-8-2-1-3-9-20/h1-5,8-11,19,22,24,26-27,33H,6-7,12-18,32H2,(H,34,39)(H,37,38)/t22?,24-,26-,27-/m0/s1
• InChIKey: INKZJNIWBUCWJB-QLUCRCAGSA-N
• XLogP: 2.22
• TPSA: 148.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?

The IUPAC name of 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid (CID 53391371) is 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid.

What is the SMILES notation for 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?

The canonical SMILES for 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC(CC(=O)O)Cc1ccccc1.

What is the InChIKey of 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?

The InChIKey is INKZJNIWBUCWJB-QLUCRCAGSA-N. The full InChI is InChI=1S/C31H37N5O5/c32-24(17-21-19-33-25-11-5-4-10-23(21)25)30(40)36-15-7-13-27(36)31(41)35-14-6-12-26(35)29(39)34-22(18-28(37)38)16-20-8-2-1-3-9-20/h1-5,8-11,19,22,24,26-27,33H,6-7,12-18,32H2,(H,34,39)(H,37,38)/t22?,24-,26-,27-/m0/s1.

What are the key properties of 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?

3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 559.67 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 53391371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).