1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

About 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 163050147) has the molecular formula C32H44N4O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	163050147
Molecular Formula	C32H44N4O8
Molecular Weight	612.72 g/mol
Exact Mass	612.32
IUPAC Name	1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES	CCCCCC(N)C(O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
InChI	InChI=1S/C32H44N4O8/c1-3-4-5-7-24(33)28(39)29(40)34-25(18-20-9-13-22(37)14-10-20)30(41)35(2)27(19-21-11-15-23(38)16-12-21)31(42)36-17-6-8-26(36)32(43)44/h9-16,24-28,37-39H,3-8,17-19,33H2,1-2H3,(H,34,40)(H,43,44)
InChIKey	DPIAGPAEHFCIAF-UHFFFAOYSA-N
XLogP	1.54
TPSA	193.73 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 163050147) is 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CCCCCC(N)C(O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DPIAGPAEHFCIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O8/c1-3-4-5-7-24(33)28(39)29(40)34-25(18-20-9-13-22(37)14-10-20)30(41)35(2)27(19-21-11-15-23(38)16-12-21)31(42)36-17-6-8-26(36)32(43)44/h9-16,24-28,37-39H,3-8,17-19,33H2,1-2H3,(H,34,40)(H,43,44).

What are the key properties of 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 612.72 g/mol, XLogP of 1.54, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-amino-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163050147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).