3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate

C27H30N6O5S — CID 67660730

IUPAC3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate
SMILESCc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2[nH]ncc12)C(=O)OCCCNc1ccccn1
InChIInChI=1S/C27H30N6O5S/c1-18-8-5-9-19(2)25(18)39(36,37)33-23(27(35)38-15-7-14-29-24-12-3-4-13-28-24)17-30-26(34)20-10-6-11-22-21(20)16-31-32-22/h3-6,8-13,16,23,33H,7,14-15,17H2,1-2H3,(H,28,29)(H,30,34)(H,31,32)
InChIKeyTVHBCEPDAHDGDV-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.70
Rot. Bonds12

About 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate

3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate (PubChem CID 67660730) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate.

Molecular Properties

Compound Name3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate
PubChem CID67660730
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Name3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate
SMILESCc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2[nH]ncc12)C(=O)OCCCNc1ccccn1
InChIInChI=1S/C27H30N6O5S/c1-18-8-5-9-19(2)25(18)39(36,37)33-23(27(35)38-15-7-14-29-24-12-3-4-13-28-24)17-30-26(34)20-10-6-11-22-21(20)16-31-32-22/h3-6,8-13,16,23,33H,7,14-15,17H2,1-2H3,(H,28,29)(H,30,34)(H,31,32)
InChIKeyTVHBCEPDAHDGDV-UHFFFAOYSA-N
XLogP2.70
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
CID 22006664
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate
CID 67660602
3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate
CID 67649728
3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
CID 67661253
1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate
CID 67661903
N-(3-hydroxypropyl)-1H-indazole-4-carboxamide
CID 110468684
3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22006718
N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]-1H-indazole-4-carboxamide
CID 95625533
N-(3-formamidopropyl)-1H-indazole-4-carboxamide
CID 110468696
3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139798834
3-[[2-[5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 69489605
methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
CID 18660422

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate?
The IUPAC name of 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate (CID 67660730) is 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate.
What is the SMILES notation for 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate?
The canonical SMILES for 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate is Cc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2[nH]ncc12)C(=O)OCCCNc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate?
The InChIKey is TVHBCEPDAHDGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-18-8-5-9-19(2)25(18)39(36,37)33-23(27(35)38-15-7-14-29-24-12-3-4-13-28-24)17-30-26(34)20-10-6-11-22-21(20)16-31-32-22/h3-6,8-13,16,23,33H,7,14-15,17H2,1-2H3,(H,28,29)(H,30,34)(H,31,32).
What are the key properties of 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate?
3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate has a molecular weight of 550.64 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate is sourced from PubChem (CID 67660730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).