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

C27H36ClN7O5S — CID 18660429

IUPACtert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C27H35N7O5S.ClH/c1-27(2,3)39-25(36)22(33-40(37,38)21-8-5-4-6-9-21)18-31-24(35)19-10-11-23-20(16-19)17-32-34(23)15-7-12-28-26-29-13-14-30-26;/h4-6,8-11,16-17,22,33H,7,12-15,18H2,1-3H3,(H,31,35)(H2,28,29,30);1H/t22-;/m0./s1
InChIKeyNOKGPQPZWDLSGR-FTBISJDPSA-N
MW606.15 g/mol
LogP1.82
Rot. Bonds11

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

tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride (PubChem CID 18660429) has the molecular formula C27H36ClN7O5S and a molecular weight of 606.15 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
PubChem CID18660429
Molecular FormulaC27H36ClN7O5S
Molecular Weight606.15 g/mol
Exact Mass605.22
IUPAC Nametert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C27H35N7O5S.ClH/c1-27(2,3)39-25(36)22(33-40(37,38)21-8-5-4-6-9-21)18-31-24(35)19-10-11-23-20(16-19)17-32-34(23)15-7-12-28-26-29-13-14-30-26;/h4-6,8-11,16-17,22,33H,7,12-15,18H2,1-3H3,(H,31,35)(H2,28,29,30);1H/t22-;/m0./s1
InChIKeyNOKGPQPZWDLSGR-FTBISJDPSA-N
XLogP1.82
TPSA155.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.15
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride (CID 18660429) is tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride is CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)NS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride?
The InChIKey is NOKGPQPZWDLSGR-FTBISJDPSA-N. The full InChI is InChI=1S/C27H35N7O5S.ClH/c1-27(2,3)39-25(36)22(33-40(37,38)21-8-5-4-6-9-21)18-31-24(35)19-10-11-23-20(16-19)17-32-34(23)15-7-12-28-26-29-13-14-30-26;/h4-6,8-11,16-17,22,33H,7,12-15,18H2,1-3H3,(H,31,35)(H2,28,29,30);1H/t22-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride?
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 606.15 g/mol, XLogP of 1.82, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 18660429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).