N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

C26H35F2N3O — CID 68979086

IUPACN-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](N)CN[C@H]1CCCc2ccc(CC(C)C)cc21
InChIInChI=1S/C26H35F2N3O/c1-16(2)9-18-7-8-20-5-4-6-25(23(20)12-18)30-15-24(29)26(31-17(3)32)13-19-10-21(27)14-22(28)11-19/h7-8,10-12,14,16,24-26,30H,4-6,9,13,15,29H2,1-3H3,(H,31,32)/t24-,25-,26-/m0/s1
InChIKeyLVEQABWNBJIIBL-GSDHBNRESA-N
MW443.58 g/mol
LogP4.20
Rot. Bonds9

About N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 68979086) has the molecular formula C26H35F2N3O and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
PubChem CID68979086
Molecular FormulaC26H35F2N3O
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC NameN-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](N)CN[C@H]1CCCc2ccc(CC(C)C)cc21
InChIInChI=1S/C26H35F2N3O/c1-16(2)9-18-7-8-20-5-4-6-25(23(20)12-18)30-15-24(29)26(31-17(3)32)13-19-10-21(27)14-22(28)11-19/h7-8,10-12,14,16,24-26,30H,4-6,9,13,15,29H2,1-3H3,(H,31,32)/t24-,25-,26-/m0/s1
InChIKeyLVEQABWNBJIIBL-GSDHBNRESA-N
XLogP4.20
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3-fluoro-5-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 11546117
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68668407
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]acetamide
CID 11634112
N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide
CID 161273420
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide;hydrochloride
CID 68539118
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 58909475

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (CID 68979086) is N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](N)CN[C@H]1CCCc2ccc(CC(C)C)cc21.
What is the InChIKey of N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The InChIKey is LVEQABWNBJIIBL-GSDHBNRESA-N. The full InChI is InChI=1S/C26H35F2N3O/c1-16(2)9-18-7-8-20-5-4-6-25(23(20)12-18)30-15-24(29)26(31-17(3)32)13-19-10-21(27)14-22(28)11-19/h7-8,10-12,14,16,24-26,30H,4-6,9,13,15,29H2,1-3H3,(H,31,32)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68979086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).