(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid

C66H88N16O22 — CID 162010899

About (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 162010899) has the molecular formula C66H88N16O22 and a molecular weight of 1457.52 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 162010899
• Molecular Formula: C66H88N16O22
• Molecular Weight: 1457.52 g/mol
• Exact Mass: 1456.63
• IUPAC Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].CC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/2C33H44N8O11/c2*1-21(42)38-25(19-29(45)35-10-9-23-7-8-27(43)28(44)18-23)33(50)39-24(17-22-5-3-2-4-6-22)32(49)40-26(20-30(46)47)31(48)36-11-13-51-15-16-52-14-12-37-41-34/h2*2-8,18,24-26,43-44H,9-17,19-20H2,1H3,(H,35,45)(H,36,48)(H,38,42)(H,39,50)(H,40,49)(H,46,47)/t24-,25+,26+;24-,25-,26-/m10/s1
• InChIKey: YTLNMYTWZZUURD-MLBIFDBZSA-N
• XLogP: -0.40
• TPSA: 580.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.52
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid (CID 162010899) is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].CC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].

What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is YTLNMYTWZZUURD-MLBIFDBZSA-N. The full InChI is InChI=1S/2C33H44N8O11/c2*1-21(42)38-25(19-29(45)35-10-9-23-7-8-27(43)28(44)18-23)33(50)39-24(17-22-5-3-2-4-6-22)32(49)40-26(20-30(46)47)31(48)36-11-13-51-15-16-52-14-12-37-41-34/h2*2-8,18,24-26,43-44H,9-17,19-20H2,1H3,(H,35,45)(H,36,48)(H,38,42)(H,39,50)(H,40,49)(H,46,47)/t24-,25+,26+;24-,25-,26-/m10/s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 1457.52 g/mol, XLogP of -0.40, 48 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 162010899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).