5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C30H49N9O10 — CID 162855892

About 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 162855892) has the molecular formula C30H49N9O10 and a molecular weight of 695.78 g/mol. Its IUPAC name is 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 162855892
• Molecular Formula: C30H49N9O10
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.36
• IUPAC Name: 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(N)=O)C(C)O)C(C)O
• InChI: InChI=1S/C30H49N9O10/c1-5-14(2)22(31)28(47)37-23(15(3)40)29(48)38-24(16(4)41)30(49)39-10-6-7-20(39)27(46)36-19(11-17-12-33-13-34-17)26(45)35-18(25(32)44)8-9-21(42)43/h12-16,18-20,22-24,40-41H,5-11,31H2,1-4H3,(H2,32,44)(H,33,34)(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,42,43)
• InChIKey: QLHBXFAHIAHVGU-UHFFFAOYSA-N
• XLogP: -3.63
• TPSA: 312.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 162855892) is 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(N)=O)C(C)O)C(C)O.

What is the InChIKey of 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QLHBXFAHIAHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N9O10/c1-5-14(2)22(31)28(47)37-23(15(3)40)29(48)38-24(16(4)41)30(49)39-10-6-7-20(39)27(46)36-19(11-17-12-33-13-34-17)26(45)35-18(25(32)44)8-9-21(42)43/h12-16,18-20,22-24,40-41H,5-11,31H2,1-4H3,(H2,32,44)(H,33,34)(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,42,43).

What are the key properties of 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 695.78 g/mol, XLogP of -3.63, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162855892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).