(2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C47H86N8O19 — CID 175872211

About (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 175872211) has the molecular formula C47H86N8O19 and a molecular weight of 1067.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 175872211
• Molecular Formula: C47H86N8O19
• Molecular Weight: 1067.24 g/mol
• Exact Mass: 1066.60
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCN)NC(=O)CCOCCOCCOCCN)C(=O)O
• InChI: InChI=1S/C47H86N8O19/c1-35(2)43(47(64)65)54-45(62)38-7-5-15-55(38)46(63)37(34-42(59)60)53-41(58)10-18-68-24-30-74-33-27-71-21-14-51-44(61)36(52-40(57)9-17-67-23-29-73-32-26-70-20-12-49)6-3-4-13-50-39(56)8-16-66-22-28-72-31-25-69-19-11-48/h35-38,43H,3-34,48-49H2,1-2H3,(H,50,56)(H,51,61)(H,52,57)(H,53,58)(H,54,62)(H,59,60)(H,64,65)/t36-,37-,38-,43-/m0/s1
• InChIKey: KZMYNOPYPLNLQO-RZYZOAMASA-N
• XLogP: -2.71
• TPSA: 375.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 49
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.24
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 175872211) is (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCN)NC(=O)CCOCCOCCOCCN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is KZMYNOPYPLNLQO-RZYZOAMASA-N. The full InChI is InChI=1S/C47H86N8O19/c1-35(2)43(47(64)65)54-45(62)38-7-5-15-55(38)46(63)37(34-42(59)60)53-41(58)10-18-68-24-30-74-33-27-71-21-14-51-44(61)36(52-40(57)9-17-67-23-29-73-32-26-70-20-12-49)6-3-4-13-50-39(56)8-16-66-22-28-72-31-25-69-19-11-48/h35-38,43H,3-34,48-49H2,1-2H3,(H,50,56)(H,51,61)(H,52,57)(H,53,58)(H,54,62)(H,59,60)(H,64,65)/t36-,37-,38-,43-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 1067.24 g/mol, XLogP of -2.71, 49 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175872211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).