2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C27H35N7O5 — CID 19945540

About 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 19945540) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 19945540
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H35N7O5/c1-15(2)23(27(38)39)33-25(36)22-8-5-9-34(22)26(37)21(11-17-13-29-14-31-17)32-24(35)19(28)10-16-12-30-20-7-4-3-6-18(16)20/h3-4,6-7,12-15,19,21-23,30H,5,8-11,28H2,1-2H3,(H,29,31)(H,32,35)(H,33,36)(H,38,39)
• InChIKey: UXTPQTXFTZBCQQ-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 186.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 19945540) is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is UXTPQTXFTZBCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-15(2)23(27(38)39)33-25(36)22-8-5-9-34(22)26(37)21(11-17-13-29-14-31-17)32-24(35)19(28)10-16-12-30-20-7-4-3-6-18(16)20/h3-4,6-7,12-15,19,21-23,30H,5,8-11,28H2,1-2H3,(H,29,31)(H,32,35)(H,33,36)(H,38,39).

What are the key properties of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 537.62 g/mol, XLogP of 0.70, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19945540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).