(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C42H55N9O13 — CID 175980480

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175980480) has the molecular formula C42H55N9O13 and a molecular weight of 893.95 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 175980480
• Molecular Formula: C42H55N9O13
• Molecular Weight: 893.95 g/mol
• Exact Mass: 893.39
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C42H55N9O13/c1-25(53)36(49-35(55)23-44-37(56)33(50-51(63)64)22-28-15-17-29(54)18-16-28)41(60)48-34(24-52)40(59)47-32(21-27-12-6-3-7-13-27)39(58)46-31(20-26-10-4-2-5-11-26)38(57)45-30(42(61)62)14-8-9-19-43/h2-7,10-13,15-18,25,30-34,36,50,52-54H,8-9,14,19-24,43H2,1H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,61,62)/t25-,30+,31+,32+,33+,34+,36+/m1/s1
• InChIKey: ZPOATYRTUSQQAQ-SKOSDCFOSA-N
• XLogP: -2.30
• TPSA: 353.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.95
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175980480) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is ZPOATYRTUSQQAQ-SKOSDCFOSA-N. The full InChI is InChI=1S/C42H55N9O13/c1-25(53)36(49-35(55)23-44-37(56)33(50-51(63)64)22-28-15-17-29(54)18-16-28)41(60)48-34(24-52)40(59)47-32(21-27-12-6-3-7-13-27)39(58)46-31(20-26-10-4-2-5-11-26)38(57)45-30(42(61)62)14-8-9-19-43/h2-7,10-13,15-18,25,30-34,36,50,52-54H,8-9,14,19-24,43H2,1H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,61,62)/t25-,30+,31+,32+,33+,34+,36+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 893.95 g/mol, XLogP of -2.30, 27 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).