2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C37H59N9O15 — CID 19597189

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19597189) has the molecular formula C37H59N9O15 and a molecular weight of 869.93 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19597189
• Molecular Formula: C37H59N9O15
• Molecular Weight: 869.93 g/mol
• Exact Mass: 869.41
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)C(C)O)C(C)O
• InChI: InChI=1S/C37H59N9O15/c1-6-17(2)27(44-26(52)13-39-31(54)22(40-30(53)18(3)38)12-21-10-8-7-9-11-21)34(57)45-29(20(5)51)36(59)46-28(19(4)50)35(58)42-24(15-48)32(55)41-23(14-47)33(56)43-25(16-49)37(60)61/h7-11,17-20,22-25,27-29,47-51H,6,12-16,38H2,1-5H3,(H,39,54)(H,40,53)(H,41,55)(H,42,58)(H,43,56)(H,44,52)(H,45,57)(H,46,59)(H,60,61)
• InChIKey: WSIRHVVGBXCYNW-UHFFFAOYSA-N
• XLogP: -7.04
• TPSA: 397.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.93
LogP ≤ 5	-7.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 19597189) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)C(C)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is WSIRHVVGBXCYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N9O15/c1-6-17(2)27(44-26(52)13-39-31(54)22(40-30(53)18(3)38)12-21-10-8-7-9-11-21)34(57)45-29(20(5)51)36(59)46-28(19(4)50)35(58)42-24(15-48)32(55)41-23(14-47)33(56)43-25(16-49)37(60)61/h7-11,17-20,22-25,27-29,47-51H,6,12-16,38H2,1-5H3,(H,39,54)(H,40,53)(H,41,55)(H,42,58)(H,43,56)(H,44,52)(H,45,57)(H,46,59)(H,60,61).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 869.93 g/mol, XLogP of -7.04, 26 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19597189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).