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

C36H51N9O12 — CID 175980456

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175980456) has the molecular formula C36H51N9O12 and a molecular weight of 801.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 175980456
• Molecular Formula: C36H51N9O12
• Molecular Weight: 801.85 g/mol
• Exact Mass: 801.37
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C36H51N9O12/c1-20(40-35(53)30(22(3)46)43-34(52)28(44-45(56)57)18-24-12-14-25(47)15-13-24)31(49)38-19-29(48)39-21(2)32(50)42-27(17-23-9-5-4-6-10-23)33(51)41-26(36(54)55)11-7-8-16-37/h4-6,9-10,12-15,20-22,26-28,30,44,46-47H,7-8,11,16-19,37H2,1-3H3,(H,38,49)(H,39,48)(H,40,53)(H,41,51)(H,42,50)(H,43,52)(H,54,55)/t20-,21-,22+,26-,27-,28-,30-/m0/s1
• InChIKey: LKVCKWMJDVDFNR-YBTRQIPGSA-N
• XLogP: -2.50
• TPSA: 333.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.85
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175980456) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

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

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

The InChIKey is LKVCKWMJDVDFNR-YBTRQIPGSA-N. The full InChI is InChI=1S/C36H51N9O12/c1-20(40-35(53)30(22(3)46)43-34(52)28(44-45(56)57)18-24-12-14-25(47)15-13-24)31(49)38-19-29(48)39-21(2)32(50)42-27(17-23-9-5-4-6-10-23)33(51)41-26(36(54)55)11-7-8-16-37/h4-6,9-10,12-15,20-22,26-28,30,44,46-47H,7-8,11,16-19,37H2,1-3H3,(H,38,49)(H,39,48)(H,40,53)(H,41,51)(H,42,50)(H,43,52)(H,54,55)/t20-,21-,22+,26-,27-,28-,30-/m0/s1.

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 801.85 g/mol, XLogP of -2.50, 24 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).