3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid

C37H39F3N8O7 — CID 135390465

IUPAC3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F3N8O7/c1-22-19-41-21-48(22)29-16-25(15-26(17-29)37(38,39)40)35(52)45-28-5-3-4-24(14-28)20-43-27-6-7-30-31(18-27)46-47-33(30)36(53)44-23(2)34(51)42-9-11-55-13-12-54-10-8-32(49)50/h3-7,14-19,21,23,43H,8-13,20H2,1-2H3,(H,42,51)(H,44,53)(H,45,52)(H,46,47)(H,49,50)/t23-/m0/s1
InChIKeyWIGOSUHKAJHDEA-QHCPKHFHSA-N
MW764.76 g/mol
LogP4.68
Rot. Bonds18

About 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 135390465) has the molecular formula C37H39F3N8O7 and a molecular weight of 764.76 g/mol. Its IUPAC name is 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid
PubChem CID135390465
Molecular FormulaC37H39F3N8O7
Molecular Weight764.76 g/mol
Exact Mass764.29
IUPAC Name3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F3N8O7/c1-22-19-41-21-48(22)29-16-25(15-26(17-29)37(38,39)40)35(52)45-28-5-3-4-24(14-28)20-43-27-6-7-30-31(18-27)46-47-33(30)36(53)44-23(2)34(51)42-9-11-55-13-12-54-10-8-32(49)50/h3-7,14-19,21,23,43H,8-13,20H2,1-2H3,(H,42,51)(H,44,53)(H,45,52)(H,46,47)(H,49,50)/t23-/m0/s1
InChIKeyWIGOSUHKAJHDEA-QHCPKHFHSA-N
XLogP4.68
TPSA201.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.76
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid (CID 135390465) is 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid?
The InChIKey is WIGOSUHKAJHDEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H39F3N8O7/c1-22-19-41-21-48(22)29-16-25(15-26(17-29)37(38,39)40)35(52)45-28-5-3-4-24(14-28)20-43-27-6-7-30-31(18-27)46-47-33(30)36(53)44-23(2)34(51)42-9-11-55-13-12-54-10-8-32(49)50/h3-7,14-19,21,23,43H,8-13,20H2,1-2H3,(H,42,51)(H,44,53)(H,45,52)(H,46,47)(H,49,50)/t23-/m0/s1.
What are the key properties of 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 764.76 g/mol, XLogP of 4.68, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[(2S)-2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 135390465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).