(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C39H40N8O11 — CID 166451584

IUPAC(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C39H40N8O11/c48-22-31(38(53)43-30(39(54)55)21-25-11-13-26(49)14-12-25)44-37(52)29(20-24-9-5-2-6-10-24)42-36(51)28(19-23-7-3-1-4-8-23)41-33(50)17-18-40-27-15-16-32(47(56)57)35-34(27)45-58-46-35/h1-16,28-31,40,48-49H,17-22H2,(H,41,50)(H,42,51)(H,43,53)(H,44,52)(H,54,55)/t28-,29-,30-,31-/m1/s1
InChIKeyPDVSODHIZLBGOK-OMRVPHBLSA-N
MW796.79 g/mol
LogP1.38
Rot. Bonds20

About (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 166451584) has the molecular formula C39H40N8O11 and a molecular weight of 796.79 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID166451584
Molecular FormulaC39H40N8O11
Molecular Weight796.79 g/mol
Exact Mass796.28
IUPAC Name(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C39H40N8O11/c48-22-31(38(53)43-30(39(54)55)21-25-11-13-26(49)14-12-25)44-37(52)29(20-24-9-5-2-6-10-24)42-36(51)28(19-23-7-3-1-4-8-23)41-33(50)17-18-40-27-15-16-32(47(56)57)35-34(27)45-58-46-35/h1-16,28-31,40,48-49H,17-22H2,(H,41,50)(H,42,51)(H,43,53)(H,44,52)(H,54,55)/t28-,29-,30-,31-/m1/s1
InChIKeyPDVSODHIZLBGOK-OMRVPHBLSA-N
XLogP1.38
TPSA288.25 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 51.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 166451584) is (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is PDVSODHIZLBGOK-OMRVPHBLSA-N. The full InChI is InChI=1S/C39H40N8O11/c48-22-31(38(53)43-30(39(54)55)21-25-11-13-26(49)14-12-25)44-37(52)29(20-24-9-5-2-6-10-24)42-36(51)28(19-23-7-3-1-4-8-23)41-33(50)17-18-40-27-15-16-32(47(56)57)35-34(27)45-58-46-35/h1-16,28-31,40,48-49H,17-22H2,(H,41,50)(H,42,51)(H,43,53)(H,44,52)(H,54,55)/t28-,29-,30-,31-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 796.79 g/mol, XLogP of 1.38, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 166451584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).