2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C38H56ClN5O9 — CID 146684928

About 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 146684928) has the molecular formula C38H56ClN5O9 and a molecular weight of 762.35 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 146684928
• Molecular Formula: C38H56ClN5O9
• Molecular Weight: 762.35 g/mol
• Exact Mass: 761.38
• IUPAC Name: 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(C)NC(=O)C(O)C(N)CCCCCCCCl
• InChI: InChI=1S/C38H56ClN5O9/c1-23(2)20-32(44(4)37(51)24(3)41-36(50)33(47)29(40)10-8-6-5-7-9-19-39)35(49)42-30(21-25-11-15-27(45)16-12-25)34(48)43-31(38(52)53)22-26-13-17-28(46)18-14-26/h11-18,23-24,29-33,45-47H,5-10,19-22,40H2,1-4H3,(H,41,50)(H,42,49)(H,43,48)(H,52,53)
• InChIKey: GWMQIVOSRJRODQ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 231.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.35
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 146684928) is 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(C)NC(=O)C(O)C(N)CCCCCCCCl.

What is the InChIKey of 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is GWMQIVOSRJRODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56ClN5O9/c1-23(2)20-32(44(4)37(51)24(3)41-36(50)33(47)29(40)10-8-6-5-7-9-19-39)35(49)42-30(21-25-11-15-27(45)16-12-25)34(48)43-31(38(52)53)22-26-13-17-28(46)18-14-26/h11-18,23-24,29-33,45-47H,5-10,19-22,40H2,1-4H3,(H,41,50)(H,42,49)(H,43,48)(H,52,53).

What are the key properties of 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 762.35 g/mol, XLogP of 2.58, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 146684928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).