propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C30H34F3N7O4S2 — CID 170233923

IUPACpropyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCCOC(=O)N[C@@H](CN)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C30H34F3N7O4S2/c1-5-14-44-29(41)37-17(15-34)16-36-28-35-13-12-22(38-28)25-24(39-27(45-25)30(2,3)4)18-8-6-11-21(23(18)33)40-46(42,43)26-19(31)9-7-10-20(26)32/h6-13,17,40H,5,14-16,34H2,1-4H3,(H,37,41)(H,35,36,38)/t17-/m0/s1
InChIKeyFNXVIZYVDONJEL-KRWDZBQOSA-N
MW677.78 g/mol
LogP5.66
Rot. Bonds12

About propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 170233923) has the molecular formula C30H34F3N7O4S2 and a molecular weight of 677.78 g/mol. Its IUPAC name is propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namepropyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID170233923
Molecular FormulaC30H34F3N7O4S2
Molecular Weight677.78 g/mol
Exact Mass677.21
IUPAC Namepropyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCCOC(=O)N[C@@H](CN)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C30H34F3N7O4S2/c1-5-14-44-29(41)37-17(15-34)16-36-28-35-13-12-22(38-28)25-24(39-27(45-25)30(2,3)4)18-8-6-11-21(23(18)33)40-46(42,43)26-19(31)9-7-10-20(26)32/h6-13,17,40H,5,14-16,34H2,1-4H3,(H,37,41)(H,35,36,38)/t17-/m0/s1
InChIKeyFNXVIZYVDONJEL-KRWDZBQOSA-N
XLogP5.66
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 170233923) is propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCCOC(=O)N[C@@H](CN)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is FNXVIZYVDONJEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H34F3N7O4S2/c1-5-14-44-29(41)37-17(15-34)16-36-28-35-13-12-22(38-28)25-24(39-27(45-25)30(2,3)4)18-8-6-11-21(23(18)33)40-46(42,43)26-19(31)9-7-10-20(26)32/h6-13,17,40H,5,14-16,34H2,1-4H3,(H,37,41)(H,35,36,38)/t17-/m0/s1.
What are the key properties of propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 677.78 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 170233923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).