bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate

C29H37BrF2N2O6 — CID 58075862

IUPACbromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OBr)CCC(=O)[C@@H](O)[C@H](N)COCc1ccccc1
InChIInChI=1S/C29H37BrF2N2O6/c1-29(2,13-11-26(36)27(37)25(33)18-39-17-19-6-4-3-5-7-19)12-10-23(35)16-22(34-28(38)40-30)15-20-14-21(31)8-9-24(20)32/h3-9,14,22,25,27,37H,10-13,15-18,33H2,1-2H3,(H,34,38)/t22?,25-,27+/m1/s1
InChIKeyJECBJIBZPCSFJB-FWTNCLOUSA-N
MW627.52 g/mol
LogP4.93
Rot. Bonds17

About bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate

bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate (PubChem CID 58075862) has the molecular formula C29H37BrF2N2O6 and a molecular weight of 627.52 g/mol. Its IUPAC name is bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate.

Molecular Properties

Compound Namebromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
PubChem CID58075862
Molecular FormulaC29H37BrF2N2O6
Molecular Weight627.52 g/mol
Exact Mass626.18
IUPAC Namebromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OBr)CCC(=O)[C@@H](O)[C@H](N)COCc1ccccc1
InChIInChI=1S/C29H37BrF2N2O6/c1-29(2,13-11-26(36)27(37)25(33)18-39-17-19-6-4-3-5-7-19)12-10-23(35)16-22(34-28(38)40-30)15-20-14-21(31)8-9-24(20)32/h3-9,14,22,25,27,37H,10-13,15-18,33H2,1-2H3,(H,34,38)/t22?,25-,27+/m1/s1
InChIKeyJECBJIBZPCSFJB-FWTNCLOUSA-N
XLogP4.93
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The IUPAC name of bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate (CID 58075862) is bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate.
What is the SMILES notation for bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The canonical SMILES for bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OBr)CCC(=O)[C@@H](O)[C@H](N)COCc1ccccc1.
What is the InChIKey of bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
The InChIKey is JECBJIBZPCSFJB-FWTNCLOUSA-N. The full InChI is InChI=1S/C29H37BrF2N2O6/c1-29(2,13-11-26(36)27(37)25(33)18-39-17-19-6-4-3-5-7-19)12-10-23(35)16-22(34-28(38)40-30)15-20-14-21(31)8-9-24(20)32/h3-9,14,22,25,27,37H,10-13,15-18,33H2,1-2H3,(H,34,38)/t22?,25-,27+/m1/s1.
What are the key properties of bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate?
bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate has a molecular weight of 627.52 g/mol, XLogP of 4.93, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromo N-[(11S,12R)-12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate is sourced from PubChem (CID 58075862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).