N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

C30H35F2N5O6S — CID 160598762

IUPACN-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ncc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)[nH]1.[H][H]
InChIInChI=1S/C30H33F2N5O6S.H2/c1-17-33-15-26(35-17)44(40,41)34-14-21(38)16-37-22-7-6-20(11-18(22)12-25(37)28(2,3)4)36-27(39)29(9-10-29)19-5-8-23-24(13-19)43-30(31,32)42-23;/h5-8,11-13,15,21,34,38H,9-10,14,16H2,1-4H3,(H,33,35)(H,36,39);1H/t21-;/m0./s1
InChIKeyRDZKZEOLVFQKLC-BOXHHOBZSA-N
MW631.70 g/mol
LogP4.55
Rot. Bonds9

About N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 160598762) has the molecular formula C30H35F2N5O6S and a molecular weight of 631.70 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID160598762
Molecular FormulaC30H35F2N5O6S
Molecular Weight631.70 g/mol
Exact Mass631.23
IUPAC NameN-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ncc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)[nH]1.[H][H]
InChIInChI=1S/C30H33F2N5O6S.H2/c1-17-33-15-26(35-17)44(40,41)34-14-21(38)16-37-22-7-6-20(11-18(22)12-25(37)28(2,3)4)36-27(39)29(9-10-29)19-5-8-23-24(13-19)43-30(31,32)42-23;/h5-8,11-13,15,21,34,38H,9-10,14,16H2,1-4H3,(H,33,35)(H,36,39);1H/t21-;/m0./s1
InChIKeyRDZKZEOLVFQKLC-BOXHHOBZSA-N
XLogP4.55
TPSA147.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.70
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen 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 N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 160598762) is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is Cc1ncc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)[nH]1.[H][H].
What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is RDZKZEOLVFQKLC-BOXHHOBZSA-N. The full InChI is InChI=1S/C30H33F2N5O6S.H2/c1-17-33-15-26(35-17)44(40,41)34-14-21(38)16-37-22-7-6-20(11-18(22)12-25(37)28(2,3)4)36-27(39)29(9-10-29)19-5-8-23-24(13-19)43-30(31,32)42-23;/h5-8,11-13,15,21,34,38H,9-10,14,16H2,1-4H3,(H,33,35)(H,36,39);1H/t21-;/m0./s1.
What are the key properties of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 631.70 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 160598762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).