(2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid

C32H43N11O8 — CID 23956823

IUPAC(2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESC[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccc(C(=O)NCCOCCOCCN=[N+]=[N-])cc2)n1)C(=O)O
InChIInChI=1S/C32H43N11O8/c1-23(29(46)47)38-31-40-30(36-13-17-50-20-19-48-15-11-34-27(44)24-5-3-2-4-6-24)41-32(42-31)39-26-9-7-25(8-10-26)28(45)35-12-16-49-21-22-51-18-14-37-43-33/h2-10,23H,11-22H2,1H3,(H,34,44)(H,35,45)(H,46,47)(H3,36,38,39,40,41,42)/t23-/m0/s1
InChIKeyRDNNUYPWYNXSLS-QHCPKHFHSA-N
MW709.77 g/mol
LogP2.45
Rot. Bonds26

About (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid

(2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 23956823) has the molecular formula C32H43N11O8 and a molecular weight of 709.77 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID23956823
Molecular FormulaC32H43N11O8
Molecular Weight709.77 g/mol
Exact Mass709.33
IUPAC Name(2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESC[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccc(C(=O)NCCOCCOCCN=[N+]=[N-])cc2)n1)C(=O)O
InChIInChI=1S/C32H43N11O8/c1-23(29(46)47)38-31-40-30(36-13-17-50-20-19-48-15-11-34-27(44)24-5-3-2-4-6-24)41-32(42-31)39-26-9-7-25(8-10-26)28(45)35-12-16-49-21-22-51-18-14-37-43-33/h2-10,23H,11-22H2,1H3,(H,34,44)(H,35,45)(H,46,47)(H3,36,38,39,40,41,42)/t23-/m0/s1
InChIKeyRDNNUYPWYNXSLS-QHCPKHFHSA-N
XLogP2.45
TPSA255.94 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.77
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 23956823) is (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is C[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccc(C(=O)NCCOCCOCCN=[N+]=[N-])cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is RDNNUYPWYNXSLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H43N11O8/c1-23(29(46)47)38-31-40-30(36-13-17-50-20-19-48-15-11-34-27(44)24-5-3-2-4-6-24)41-32(42-31)39-26-9-7-25(8-10-26)28(45)35-12-16-49-21-22-51-18-14-37-43-33/h2-10,23H,11-22H2,1H3,(H,34,44)(H,35,45)(H,46,47)(H3,36,38,39,40,41,42)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
(2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 709.77 g/mol, XLogP of 2.45, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethylcarbamoyl]anilino]-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 23956823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).