[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C37H49F2N3O3 — CID 154066651

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(CCC(C)C)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H49F2N3O3/c1-6-13-42(14-7-2)36(43)30-15-26(5)16-31(21-30)37(44)45-35(34(40)20-29-18-32(38)22-33(39)19-29)24-41-23-28-10-8-9-27(17-28)12-11-25(3)4/h8-10,15-19,21-22,25,34-35,41H,6-7,11-14,20,23-24,40H2,1-5H3/t34-,35+/m0/s1
InChIKeyFYXMCTKYVVKHGK-OIDHKYIRSA-N
MW621.81 g/mol
LogP7.01
Rot. Bonds17

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 154066651) has the molecular formula C37H49F2N3O3 and a molecular weight of 621.81 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID154066651
Molecular FormulaC37H49F2N3O3
Molecular Weight621.81 g/mol
Exact Mass621.37
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(CCC(C)C)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H49F2N3O3/c1-6-13-42(14-7-2)36(43)30-15-26(5)16-31(21-30)37(44)45-35(34(40)20-29-18-32(38)22-33(39)19-29)24-41-23-28-10-8-9-27(17-28)12-11-25(3)4/h8-10,15-19,21-22,25,34-35,41H,6-7,11-14,20,23-24,40H2,1-5H3/t34-,35+/m0/s1
InChIKeyFYXMCTKYVVKHGK-OIDHKYIRSA-N
XLogP7.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-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-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998742
[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-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate
CID 10372035
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323347

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 154066651) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(CCC(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-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is FYXMCTKYVVKHGK-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H49F2N3O3/c1-6-13-42(14-7-2)36(43)30-15-26(5)16-31(21-30)37(44)45-35(34(40)20-29-18-32(38)22-33(39)19-29)24-41-23-28-10-8-9-27(17-28)12-11-25(3)4/h8-10,15-19,21-22,25,34-35,41H,6-7,11-14,20,23-24,40H2,1-5H3/t34-,35+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 621.81 g/mol, XLogP of 7.01, 17 rotatable bonds, 2 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-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 154066651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).