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

C27H36N8O6 — CID 18501750

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

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18501750) has the molecular formula C27H36N8O6 and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18501750
• Molecular Formula: C27H36N8O6
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.28
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C27H36N8O6/c1-3-14(2)23(29)26(39)34-20(10-22(28)36)25(38)33-19(8-15-11-31-18-7-5-4-6-17(15)18)24(37)35-21(27(40)41)9-16-12-30-13-32-16/h4-7,11-14,19-21,23,31H,3,8-10,29H2,1-2H3,(H2,28,36)(H,30,32)(H,33,38)(H,34,39)(H,35,37)(H,40,41)
• InChIKey: FFVTZFAEFRFYRN-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 238.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18501750) is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is FFVTZFAEFRFYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O6/c1-3-14(2)23(29)26(39)34-20(10-22(28)36)25(38)33-19(8-15-11-31-18-7-5-4-6-17(15)18)24(37)35-21(27(40)41)9-16-12-30-13-32-16/h4-7,11-14,19-21,23,31H,3,8-10,29H2,1-2H3,(H2,28,36)(H,30,32)(H,33,38)(H,34,39)(H,35,37)(H,40,41).

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

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 568.64 g/mol, XLogP of -0.54, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18501750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).