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

C38H55N9O12 — CID 175980490

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175980490) has the molecular formula C38H55N9O12 and a molecular weight of 829.91 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 175980490
• Molecular Formula: C38H55N9O12
• Molecular Weight: 829.91 g/mol
• Exact Mass: 829.40
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C38H55N9O12/c1-21(2)31(45-37(55)32(23(4)48)44-30(50)20-40-34(52)29(46-47(58)59)19-25-13-15-26(49)16-14-25)36(54)41-22(3)33(51)43-28(18-24-10-6-5-7-11-24)35(53)42-27(38(56)57)12-8-9-17-39/h5-7,10-11,13-16,21-23,27-29,31-32,46,48-49H,8-9,12,17-20,39H2,1-4H3,(H,40,52)(H,41,54)(H,42,53)(H,43,51)(H,44,50)(H,45,55)(H,56,57)/t22-,23+,27-,28-,29-,31-,32-/m0/s1
• InChIKey: CCHFKZNAMYTBQV-CWPUOUNISA-N
• XLogP: -1.86
• TPSA: 333.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.91
LogP ≤ 5	-1.86
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-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175980490) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

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

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

The InChIKey is CCHFKZNAMYTBQV-CWPUOUNISA-N. The full InChI is InChI=1S/C38H55N9O12/c1-21(2)31(45-37(55)32(23(4)48)44-30(50)20-40-34(52)29(46-47(58)59)19-25-13-15-26(49)16-14-25)36(54)41-22(3)33(51)43-28(18-24-10-6-5-7-11-24)35(53)42-27(38(56)57)12-8-9-17-39/h5-7,10-11,13-16,21-23,27-29,31-32,46,48-49H,8-9,12,17-20,39H2,1-4H3,(H,40,52)(H,41,54)(H,42,53)(H,43,51)(H,44,50)(H,45,55)(H,56,57)/t22-,23+,27-,28-,29-,31-,32-/m0/s1.

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 829.91 g/mol, XLogP of -1.86, 25 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-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]acetyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).