1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate

C30H33N7O5S — CID 67661858

IUPAC1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate
SMILESCCCC(NC1=NCCN1)OC(=O)C(CNC(=O)c1cccc2cn[nH]c12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H33N7O5S/c1-2-7-26(35-30-31-16-17-32-30)42-29(39)25(19-33-28(38)24-11-6-10-22-18-34-36-27(22)24)37-43(40,41)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-6,8-15,18,25-26,37H,2,7,16-17,19H2,1H3,(H,33,38)(H,34,36)(H2,31,32,35)
InChIKeyZHGURKNRPGAAOA-UHFFFAOYSA-N
MW603.71 g/mol
LogP2.53
Rot. Bonds12

About 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate

1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate (PubChem CID 67661858) has the molecular formula C30H33N7O5S and a molecular weight of 603.71 g/mol. Its IUPAC name is 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate
PubChem CID67661858
Molecular FormulaC30H33N7O5S
Molecular Weight603.71 g/mol
Exact Mass603.23
IUPAC Name1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate
SMILESCCCC(NC1=NCCN1)OC(=O)C(CNC(=O)c1cccc2cn[nH]c12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H33N7O5S/c1-2-7-26(35-30-31-16-17-32-30)42-29(39)25(19-33-28(38)24-11-6-10-22-18-34-36-27(22)24)37-43(40,41)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-6,8-15,18,25-26,37H,2,7,16-17,19H2,1H3,(H,33,38)(H,34,36)(H2,31,32,35)
InChIKeyZHGURKNRPGAAOA-UHFFFAOYSA-N
XLogP2.53
TPSA166.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate
CID 67661903
2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid
CID 22006490
N-[2-(methylamino)propyl]-1H-indazole-7-carboxamide;hydrochloride
CID 120826936
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate
CID 67660602
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 57324101
2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 139798839
4-(1H-indazole-7-carbonylamino)-3-methylbutanoic acid
CID 75498144
propan-2-yl 3-(1H-indazole-7-carbonylamino)propanoate
CID 47150573
N-(2-hydroxy-2-propylpentyl)-1H-indazole-7-carboxamide
CID 111444821
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
CID 18660429
2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 22006497
N-(2-cyclopentyl-2-hydroxyethyl)-1H-indazole-7-carboxamide
CID 111426218

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate?
The IUPAC name of 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate (CID 67661858) is 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate is CCCC(NC1=NCCN1)OC(=O)C(CNC(=O)c1cccc2cn[nH]c12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate?
The InChIKey is ZHGURKNRPGAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O5S/c1-2-7-26(35-30-31-16-17-32-30)42-29(39)25(19-33-28(38)24-11-6-10-22-18-34-36-27(22)24)37-43(40,41)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-6,8-15,18,25-26,37H,2,7,16-17,19H2,1H3,(H,33,38)(H,34,36)(H2,31,32,35).
What are the key properties of 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate?
1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate has a molecular weight of 603.71 g/mol, XLogP of 2.53, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 67661858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).