tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate

C31H41BrF2N2O5 — CID 158763856

IUPACtert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate
SMILESCC(CC(=O)CCCCCNC(=O)[C@@H](O)[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C31H41BrF2N2O5/c1-20(16-22-19-24(33)13-14-26(22)34)17-25(37)8-6-5-7-15-35-29(39)28(38)27(36-30(40)41-31(2,3)4)18-21-9-11-23(32)12-10-21/h9-14,19-20,27-28,38H,5-8,15-18H2,1-4H3,(H,35,39)(H,36,40)/t20?,27-,28+/m1/s1
InChIKeyIOZWIOOEIGPXLL-UNYBACTRSA-N
MW639.58 g/mol
LogP6.04
Rot. Bonds15

About tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate (PubChem CID 158763856) has the molecular formula C31H41BrF2N2O5 and a molecular weight of 639.58 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate
PubChem CID158763856
Molecular FormulaC31H41BrF2N2O5
Molecular Weight639.58 g/mol
Exact Mass638.22
IUPAC Nametert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate
SMILESCC(CC(=O)CCCCCNC(=O)[C@@H](O)[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C31H41BrF2N2O5/c1-20(16-22-19-24(33)13-14-26(22)34)17-25(37)8-6-5-7-15-35-29(39)28(38)27(36-30(40)41-31(2,3)4)18-21-9-11-23(32)12-10-21/h9-14,19-20,27-28,38H,5-8,15-18H2,1-4H3,(H,35,39)(H,36,40)/t20?,27-,28+/m1/s1
InChIKeyIOZWIOOEIGPXLL-UNYBACTRSA-N
XLogP6.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.58
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-4-(2,5-difluorophenyl)-3-methylbutanamide;(4R,5S)-4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid;tert-butyl (4R,5S)-4-[(4-bromophenyl)methyl]-5-[[8-(2,5-difluorophenyl)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctyl]carbamoyl]-2-oxo-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(2R,3S)-4-[[8-(2,5-difluorophenyl)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctyl]amino]-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]carbamate;tert-butyl (4R,5S)-5-[[8-(2,5-difluorophenyl)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctyl]carbamoyl]-4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 161211934
3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide
CID 51034140
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
CID 58075960
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
tert-butyl N-[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-oxohexan-2-yl]carbamate
CID 71519368
tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
CID 139293274
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate (CID 158763856) is tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate is CC(CC(=O)CCCCCNC(=O)[C@@H](O)[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate?
The InChIKey is IOZWIOOEIGPXLL-UNYBACTRSA-N. The full InChI is InChI=1S/C31H41BrF2N2O5/c1-20(16-22-19-24(33)13-14-26(22)34)17-25(37)8-6-5-7-15-35-29(39)28(38)27(36-30(40)41-31(2,3)4)18-21-9-11-23(32)12-10-21/h9-14,19-20,27-28,38H,5-8,15-18H2,1-4H3,(H,35,39)(H,36,40)/t20?,27-,28+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate has a molecular weight of 639.58 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158763856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).