[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate

C31H37F2N3O3 — CID 154066627

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)NC(C)C)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H37F2N3O3/c1-5-21-7-6-8-22(11-21)17-35-18-29(28(34)14-23-12-26(32)16-27(33)13-23)39-31(38)25-10-20(4)9-24(15-25)30(37)36-19(2)3/h6-13,15-16,19,28-29,35H,5,14,17-18,34H2,1-4H3,(H,36,37)/t28-,29+/m0/s1
InChIKeyZCBMTVGFBYVERR-URLMMPGGSA-N
MW537.65 g/mol
LogP4.86
Rot. Bonds12

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate (PubChem CID 154066627) has the molecular formula C31H37F2N3O3 and a molecular weight of 537.65 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
PubChem CID154066627
Molecular FormulaC31H37F2N3O3
Molecular Weight537.65 g/mol
Exact Mass537.28
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)NC(C)C)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C31H37F2N3O3/c1-5-21-7-6-8-22(11-21)17-35-18-29(28(34)14-23-12-26(32)16-27(33)13-23)39-31(38)25-10-20(4)9-24(15-25)30(37)36-19(2)3/h6-13,15-16,19,28-29,35H,5,14,17-18,34H2,1-4H3,(H,36,37)/t28-,29+/m0/s1
InChIKeyZCBMTVGFBYVERR-URLMMPGGSA-N
XLogP4.86
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
CID 69323095
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate
CID 69495565
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate
CID 69495778

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate (CID 154066627) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate is CCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)NC(C)C)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
The InChIKey is ZCBMTVGFBYVERR-URLMMPGGSA-N. The full InChI is InChI=1S/C31H37F2N3O3/c1-5-21-7-6-8-22(11-21)17-35-18-29(28(34)14-23-12-26(32)16-27(33)13-23)39-31(38)25-10-20(4)9-24(15-25)30(37)36-19(2)3/h6-13,15-16,19,28-29,35H,5,14,17-18,34H2,1-4H3,(H,36,37)/t28-,29+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate has a molecular weight of 537.65 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 154066627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).