N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide

C27H37F2N3O2 — CID 68983518

IUPACN-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](N)CNC1(C)CCOc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C27H37F2N3O2/c1-17(33)32-24(13-19-10-20(28)14-21(29)11-19)23(30)16-31-27(5)8-9-34-25-7-6-18(12-22(25)27)15-26(2,3)4/h6-7,10-12,14,23-24,31H,8-9,13,15-16,30H2,1-5H3,(H,32,33)/t23-,24+,27?/m1/s1
InChIKeyPQQCKKPTUAMODD-AVPLEESXSA-N
MW473.61 g/mol
LogP4.22
Rot. Bonds8

About N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68983518) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide
PubChem CID68983518
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC NameN-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](N)CNC1(C)CCOc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C27H37F2N3O2/c1-17(33)32-24(13-19-10-20(28)14-21(29)11-19)23(30)16-31-27(5)8-9-34-25-7-6-18(12-22(25)27)15-26(2,3)4/h6-7,10-12,14,23-24,31H,8-9,13,15-16,30H2,1-5H3,(H,32,33)/t23-,24+,27?/m1/s1
InChIKeyPQQCKKPTUAMODD-AVPLEESXSA-N
XLogP4.22
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide
CID 11698546
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide
CID 68537550
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate
CID 86601304
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 70884068
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium
CID 78225180
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
CID 59599357
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
N-[(2S,3R)-4-[[1-[3-bromo-5-(2,2-dimethylpropyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68538296

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide (CID 68983518) is N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](N)CNC1(C)CCOc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is PQQCKKPTUAMODD-AVPLEESXSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-17(33)32-24(13-19-10-20(28)14-21(29)11-19)23(30)16-31-27(5)8-9-34-25-7-6-18(12-22(25)27)15-26(2,3)4/h6-7,10-12,14,23-24,31H,8-9,13,15-16,30H2,1-5H3,(H,32,33)/t23-,24+,27?/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 473.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4-methyl-2,3-dihydrochromen-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68983518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).