(2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide

C29H36N6O3S — CID 53317043

IUPAC(2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1
InChIInChI=1S/C29H36N6O3S/c1-17-10-19(3)28(20(4)11-17)39(37,38)34-21(5)15-31-26-12-18(2)13-27-25(26)16-32-35(27)24-9-7-8-23(14-24)33-22(6)29(30)36/h7-14,16,21-22,31,33-34H,15H2,1-6H3,(H2,30,36)/t21-,22+/m0/s1
InChIKeyFGSUIHRSUADICM-FCHUYYIVSA-N
MW548.71 g/mol
LogP4.32
Rot. Bonds10

About (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide

(2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide (PubChem CID 53317043) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide
PubChem CID53317043
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name(2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1
InChIInChI=1S/C29H36N6O3S/c1-17-10-19(3)28(20(4)11-17)39(37,38)34-21(5)15-31-26-12-18(2)13-27-25(26)16-32-35(27)24-9-7-8-23(14-24)33-22(6)29(30)36/h7-14,16,21-22,31,33-34H,15H2,1-6H3,(H2,30,36)/t21-,22+/m0/s1
InChIKeyFGSUIHRSUADICM-FCHUYYIVSA-N
XLogP4.32
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide?
The IUPAC name of (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide (CID 53317043) is (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide.
What is the SMILES notation for (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide?
The canonical SMILES for (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1.
What is the InChIKey of (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide?
The InChIKey is FGSUIHRSUADICM-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-17-10-19(3)28(20(4)11-17)39(37,38)34-21(5)15-31-26-12-18(2)13-27-25(26)16-32-35(27)24-9-7-8-23(14-24)33-22(6)29(30)36/h7-14,16,21-22,31,33-34H,15H2,1-6H3,(H2,30,36)/t21-,22+/m0/s1.
What are the key properties of (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide?
(2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide has a molecular weight of 548.71 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]propanamide is sourced from PubChem (CID 53317043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).