2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C40H58ClN5O9 — CID 163144773

About 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163144773) has the molecular formula C40H58ClN5O9 and a molecular weight of 788.38 g/mol. Its IUPAC name is 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 163144773
• Molecular Formula: C40H58ClN5O9
• Molecular Weight: 788.38 g/mol
• Exact Mass: 787.39
• IUPAC Name: 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)C(O)C(N)CCCCCCCCl
• InChI: InChI=1S/C40H58ClN5O9/c1-25(2)22-34(39(53)46-21-9-11-33(46)36(50)44-32(40(54)55)24-27-14-18-29(48)19-15-27)45(3)38(52)31(23-26-12-16-28(47)17-13-26)43-37(51)35(49)30(42)10-7-5-4-6-8-20-41/h12-19,25,30-35,47-49H,4-11,20-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55)
• InChIKey: LDCCHPQMLCMPIZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 222.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.38
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	7
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-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 163144773) is 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)C(O)C(N)CCCCCCCCl.

What is the InChIKey of 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LDCCHPQMLCMPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58ClN5O9/c1-25(2)22-34(39(53)46-21-9-11-33(46)36(50)44-32(40(54)55)24-27-14-18-29(48)19-15-27)45(3)38(52)31(23-26-12-16-28(47)17-13-26)43-37(51)35(49)30(42)10-7-5-4-6-8-20-41/h12-19,25,30-35,47-49H,4-11,20-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55).

What are the key properties of 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 788.38 g/mol, XLogP of 3.07, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163144773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).