tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide

C30H42IN7O5S — CID 139821298

IUPACtert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCN3)c2)C(=O)OC(C)(C)C)c(C)c1.I
InChIInChI=1S/C30H41N7O5S.HI/c1-19-14-20(2)26(21(3)15-19)43(40,41)36-24(28(39)42-30(4,5)6)18-34-27(38)22-8-9-25-23(16-22)17-35-37(25)13-7-10-31-29-32-11-12-33-29;/h8-9,14-17,24,36H,7,10-13,18H2,1-6H3,(H,34,38)(H2,31,32,33);1H/t24-;/m0./s1
InChIKeyXLCVOVHWXJNXCI-JIDHJSLPSA-N
MW739.68 g/mol
LogP2.94
Rot. Bonds11

About tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide

tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide (PubChem CID 139821298) has the molecular formula C30H42IN7O5S and a molecular weight of 739.68 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide
PubChem CID139821298
Molecular FormulaC30H42IN7O5S
Molecular Weight739.68 g/mol
Exact Mass739.20
IUPAC Nametert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCN3)c2)C(=O)OC(C)(C)C)c(C)c1.I
InChIInChI=1S/C30H41N7O5S.HI/c1-19-14-20(2)26(21(3)15-19)43(40,41)36-24(28(39)42-30(4,5)6)18-34-27(38)22-8-9-25-23(16-22)17-35-37(25)13-7-10-31-29-32-11-12-33-29;/h8-9,14-17,24,36H,7,10-13,18H2,1-6H3,(H,34,38)(H2,31,32,33);1H/t24-;/m0./s1
InChIKeyXLCVOVHWXJNXCI-JIDHJSLPSA-N
XLogP2.94
TPSA155.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.68
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide?
The IUPAC name of tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide (CID 139821298) is tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide.
What is the SMILES notation for tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide?
The canonical SMILES for tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCN3)c2)C(=O)OC(C)(C)C)c(C)c1.I.
What is the InChIKey of tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide?
The InChIKey is XLCVOVHWXJNXCI-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H41N7O5S.HI/c1-19-14-20(2)26(21(3)15-19)43(40,41)36-24(28(39)42-30(4,5)6)18-34-27(38)22-8-9-25-23(16-22)17-35-37(25)13-7-10-31-29-32-11-12-33-29;/h8-9,14-17,24,36H,7,10-13,18H2,1-6H3,(H,34,38)(H2,31,32,33);1H/t24-;/m0./s1.
What are the key properties of tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide?
tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide has a molecular weight of 739.68 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide is sourced from PubChem (CID 139821298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).