2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid

C48H72N10O13 — CID 19364812

About 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 19364812) has the molecular formula C48H72N10O13 and a molecular weight of 997.16 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 19364812
• Molecular Formula: C48H72N10O13
• Molecular Weight: 997.16 g/mol
• Exact Mass: 996.53
• IUPAC Name: 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C48H72N10O13/c1-25(2)20-33(54-44(66)34(21-26(3)4)57-47(69)39(50)29(7)60)43(65)55-36(23-31-16-12-9-13-17-31)45(67)58-37(24-59)46(68)56-35(22-30-14-10-8-11-15-30)42(64)51-27(5)40(62)53-32(18-19-38(49)61)41(63)52-28(6)48(70)71/h8-17,25-29,32-37,39,59-60H,18-24,50H2,1-7H3,(H2,49,61)(H,51,64)(H,52,63)(H,53,62)(H,54,66)(H,55,65)(H,56,68)(H,57,69)(H,58,67)(H,70,71)
• InChIKey: DXPVIPCQIHODEK-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 379.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.16
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid (CID 19364812) is 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is DXPVIPCQIHODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N10O13/c1-25(2)20-33(54-44(66)34(21-26(3)4)57-47(69)39(50)29(7)60)43(65)55-36(23-31-16-12-9-13-17-31)45(67)58-37(24-59)46(68)56-35(22-30-14-10-8-11-15-30)42(64)51-27(5)40(62)53-32(18-19-38(49)61)41(63)52-28(6)48(70)71/h8-17,25-29,32-37,39,59-60H,18-24,50H2,1-7H3,(H2,49,61)(H,51,64)(H,52,63)(H,53,62)(H,54,66)(H,55,65)(H,56,68)(H,57,69)(H,58,67)(H,70,71).

What are the key properties of 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid?

2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 997.16 g/mol, XLogP of -2.47, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 19364812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).