[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium

C37H52N7O9S+ — CID 163654690

IUPAC[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium
SMILES[H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(OCCCC(N)O)cc2C)C(=O)OC)ccc1[NH2+]CCCN(C(=O)OC(C)(C)C)c1ccccn1
InChIInChI=1S/C37H51N7O9S/c1-24-19-28(52-18-9-11-31(39)45)20-25(2)33(24)54(49,50)43-30(35(47)51-6)23-42-34(46)26-13-14-29(27(21-26)22-38)40-16-10-17-44(32-12-7-8-15-41-32)36(48)53-37(3,4)5/h7-8,12-15,19-22,30-31,38,40,43,45H,9-11,16-18,23,39H2,1-6H3,(H,42,46)/p+1/b38-22+
InChIKeyIPENILKSWPWLEG-NNLKUIAGSA-O
MW770.93 g/mol
LogP2.41
Rot. Bonds19

About [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium

[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium (PubChem CID 163654690) has the molecular formula C37H52N7O9S+ and a molecular weight of 770.93 g/mol. Its IUPAC name is [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium.

Molecular Properties

Compound Name[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium
PubChem CID163654690
Molecular FormulaC37H52N7O9S+
Molecular Weight770.93 g/mol
Exact Mass770.35
IUPAC Name[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium
SMILES[H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(OCCCC(N)O)cc2C)C(=O)OC)ccc1[NH2+]CCCN(C(=O)OC(C)(C)C)c1ccccn1
InChIInChI=1S/C37H51N7O9S/c1-24-19-28(52-18-9-11-31(39)45)20-25(2)33(24)54(49,50)43-30(35(47)51-6)23-42-34(46)26-13-14-29(27(21-26)22-38)40-16-10-17-44(32-12-7-8-15-41-32)36(48)53-37(3,4)5/h7-8,12-15,19-22,30-31,38,40,43,45H,9-11,16-18,23,39H2,1-6H3,(H,42,46)/p+1/b38-22+
InChIKeyIPENILKSWPWLEG-NNLKUIAGSA-O
XLogP2.41
TPSA239.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium?
The IUPAC name of [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium (CID 163654690) is [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium.
What is the SMILES notation for [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium?
The canonical SMILES for [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium is [H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(OCCCC(N)O)cc2C)C(=O)OC)ccc1[NH2+]CCCN(C(=O)OC(C)(C)C)c1ccccn1.
What is the InChIKey of [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium?
The InChIKey is IPENILKSWPWLEG-NNLKUIAGSA-O. The full InChI is InChI=1S/C37H51N7O9S/c1-24-19-28(52-18-9-11-31(39)45)20-25(2)33(24)54(49,50)43-30(35(47)51-6)23-42-34(46)26-13-14-29(27(21-26)22-38)40-16-10-17-44(32-12-7-8-15-41-32)36(48)53-37(3,4)5/h7-8,12-15,19-22,30-31,38,40,43,45H,9-11,16-18,23,39H2,1-6H3,(H,42,46)/p+1/b38-22+.
What are the key properties of [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium?
[4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium has a molecular weight of 770.93 g/mol, XLogP of 2.41, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[4-(4-amino-4-hydroxybutoxy)-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]carbamoyl]-2-methanimidoylphenyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]azanium is sourced from PubChem (CID 163654690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).