N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide

C30H36N6O4S — CID 42642450

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C(=O)N[C@@H](C)C(N)=O)cc2)c(C)c1
InChIInChI=1S/C30H36N6O4S/c1-17-11-19(3)28(20(4)12-17)41(39,40)35-21(5)15-32-26-13-18(2)14-27-25(26)16-33-36(27)24-9-7-23(8-10-24)30(38)34-22(6)29(31)37/h7-14,16,21-22,32,35H,15H2,1-6H3,(H2,31,37)(H,34,38)/t21-,22-/m0/s1
InChIKeyLZGYIQGZSMAMJZ-VXKWHMMOSA-N
MW576.72 g/mol
LogP3.64
Rot. Bonds10

About N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide (PubChem CID 42642450) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide
PubChem CID42642450
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C(=O)N[C@@H](C)C(N)=O)cc2)c(C)c1
InChIInChI=1S/C30H36N6O4S/c1-17-11-19(3)28(20(4)12-17)41(39,40)35-21(5)15-32-26-13-18(2)14-27-25(26)16-33-36(27)24-9-7-23(8-10-24)30(38)34-22(6)29(31)37/h7-14,16,21-22,32,35H,15H2,1-6H3,(H2,31,37)(H,34,38)/t21-,22-/m0/s1
InChIKeyLZGYIQGZSMAMJZ-VXKWHMMOSA-N
XLogP3.64
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 53321913
N-[1-[[1-[3-(methoxymethyl)phenyl]indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665372
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]-N-methylbenzamide
CID 53323672
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 24850249
N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide
CID 42622918
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 24782160
N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25000922
[4-[4-[[(2R)-1-aminopropan-2-yl]amino]-6-methylindazol-1-yl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;2,4,6-trimethylbenzenethiol
CID 143816582
N-(2-amino-2-oxoethyl)-3-[6-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[(N-propan-2-ylanilino)methyl]propyl]amino]indazol-1-yl]benzamide
CID 162586520
benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 69032520
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25009001

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide (CID 42642450) is N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C(=O)N[C@@H](C)C(N)=O)cc2)c(C)c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide?
The InChIKey is LZGYIQGZSMAMJZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-17-11-19(3)28(20(4)12-17)41(39,40)35-21(5)15-32-26-13-18(2)14-27-25(26)16-33-36(27)24-9-7-23(8-10-24)30(38)34-22(6)29(31)37/h7-14,16,21-22,32,35H,15H2,1-6H3,(H2,31,37)(H,34,38)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide has a molecular weight of 576.72 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]benzamide is sourced from PubChem (CID 42642450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).