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

C38H55N9O14 — CID 175980483

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIInChI=1S/C38H55N9O14/c1-20(40-35(55)29(19-48)43-37(57)31(22(3)50)45-34(54)28(46-47(60)61)18-24-12-14-25(51)15-13-24)32(52)44-30(21(2)49)36(56)42-27(17-23-9-5-4-6-10-23)33(53)41-26(38(58)59)11-7-8-16-39/h4-6,9-10,12-15,20-22,26-31,46,48-51H,7-8,11,16-19,39H2,1-3H3,(H,40,55)(H,41,53)(H,42,56)(H,43,57)(H,44,52)(H,45,54)(H,58,59)/t20-,21+,22+,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyIIJCWIPQTBMYAR-AGWXDYDASA-N
MW861.91 g/mol
LogP-3.78
Rot. Bonds26

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

(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175980483) has the molecular formula C38H55N9O14 and a molecular weight of 861.91 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID175980483
Molecular FormulaC38H55N9O14
Molecular Weight861.91 g/mol
Exact Mass861.39
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIInChI=1S/C38H55N9O14/c1-20(40-35(55)29(19-48)43-37(57)31(22(3)50)45-34(54)28(46-47(60)61)18-24-12-14-25(51)15-13-24)32(52)44-30(21(2)49)36(56)42-27(17-23-9-5-4-6-10-23)33(53)41-26(38(58)59)11-7-8-16-39/h4-6,9-10,12-15,20-22,26-31,46,48-51H,7-8,11,16-19,39H2,1-3H3,(H,40,55)(H,41,53)(H,42,56)(H,43,57)(H,44,52)(H,45,54)(H,58,59)/t20-,21+,22+,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyIIJCWIPQTBMYAR-AGWXDYDASA-N
XLogP-3.78
TPSA374.01 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.91
LogP ≤ 5-3.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

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'}

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

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Related Compounds

(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
(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
(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
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980450
(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980469
2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22361053
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175980461
(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 177409870
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
CID 10279918
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 10312911
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19954706
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18302658

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175980483) is (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is IIJCWIPQTBMYAR-AGWXDYDASA-N. The full InChI is InChI=1S/C38H55N9O14/c1-20(40-35(55)29(19-48)43-37(57)31(22(3)50)45-34(54)28(46-47(60)61)18-24-12-14-25(51)15-13-24)32(52)44-30(21(2)49)36(56)42-27(17-23-9-5-4-6-10-23)33(53)41-26(38(58)59)11-7-8-16-39/h4-6,9-10,12-15,20-22,26-31,46,48-51H,7-8,11,16-19,39H2,1-3H3,(H,40,55)(H,41,53)(H,42,56)(H,43,57)(H,44,52)(H,45,54)(H,58,59)/t20-,21+,22+,26-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 861.91 g/mol, XLogP of -3.78, 26 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).