2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H31N9O7 — CID 18493486

About 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18493486) has the molecular formula C25H31N9O7 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18493486
• Molecular Formula: C25H31N9O7
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H31N9O7/c26-15(6-13-10-29-11-31-13)22(37)32-17(7-20(27)35)23(38)33-18(8-21(28)36)24(39)34-19(25(40)41)5-12-9-30-16-4-2-1-3-14(12)16/h1-4,9-11,15,17-19,30H,5-8,26H2,(H2,27,35)(H2,28,36)(H,29,31)(H,32,37)(H,33,38)(H,34,39)(H,40,41)
• InChIKey: IKTNOUCWWWZQMW-UHFFFAOYSA-N
• XLogP: -2.71
• TPSA: 281.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18493486) is 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is IKTNOUCWWWZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O7/c26-15(6-13-10-29-11-31-13)22(37)32-17(7-20(27)35)23(38)33-18(8-21(28)36)24(39)34-19(25(40)41)5-12-9-30-16-4-2-1-3-14(12)16/h1-4,9-11,15,17-19,30H,5-8,26H2,(H2,27,35)(H2,28,36)(H,29,31)(H,32,37)(H,33,38)(H,34,39)(H,40,41).

What are the key properties of 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 569.58 g/mol, XLogP of -2.71, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18493486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).