[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C37H42F2N4O3 — CID 69321317

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(-c3ccncc3)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)36(44)30-15-25(3)16-31(21-30)37(45)46-35(34(40)20-27-18-32(38)22-33(39)19-27)24-42-23-26-7-6-8-29(17-26)28-9-11-41-12-10-28/h6-12,15-19,21-22,34-35,42H,4-5,13-14,20,23-24,40H2,1-3H3
InChIKeyLKQXYTSBYDGNAP-UHFFFAOYSA-N
MW628.76 g/mol
LogP6.48
Rot. Bonds15

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69321317) has the molecular formula C37H42F2N4O3 and a molecular weight of 628.76 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69321317
Molecular FormulaC37H42F2N4O3
Molecular Weight628.76 g/mol
Exact Mass628.32
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(-c3ccncc3)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)36(44)30-15-25(3)16-31(21-30)37(45)46-35(34(40)20-27-18-32(38)22-33(39)19-27)24-42-23-26-7-6-8-29(17-26)28-9-11-41-12-10-28/h6-12,15-19,21-22,34-35,42H,4-5,13-14,20,23-24,40H2,1-3H3
InChIKeyLKQXYTSBYDGNAP-UHFFFAOYSA-N
XLogP6.48
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)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-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998742
[(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-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[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-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[(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
[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323347
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69322976

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69321317) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(-c3ccncc3)c2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is LKQXYTSBYDGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)36(44)30-15-25(3)16-31(21-30)37(45)46-35(34(40)20-27-18-32(38)22-33(39)19-27)24-42-23-26-7-6-8-29(17-26)28-9-11-41-12-10-28/h6-12,15-19,21-22,34-35,42H,4-5,13-14,20,23-24,40H2,1-3H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 628.76 g/mol, XLogP of 6.48, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69321317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).