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

C33H38F2N4O3 — CID 69323612

IUPAC[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(C#N)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H38F2N4O3/c1-4-9-39(10-5-2)32(40)26-11-22(3)12-27(17-26)33(41)42-31(21-38-20-24-8-6-7-23(13-24)19-36)30(37)16-25-14-28(34)18-29(35)15-25/h6-8,11-15,17-18,30-31,38H,4-5,9-10,16,20-21,37H2,1-3H3
InChIKeyQDFIDBLJSGBHAN-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.29
Rot. Bonds14

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

[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69323612) has the molecular formula C33H38F2N4O3 and a molecular weight of 576.69 g/mol. Its IUPAC name is [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69323612
Molecular FormulaC33H38F2N4O3
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(C#N)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H38F2N4O3/c1-4-9-39(10-5-2)32(40)26-11-22(3)12-27(17-26)33(41)42-31(21-38-20-24-8-6-7-23(13-24)19-36)30(37)16-25-14-28(34)18-29(35)15-25/h6-8,11-15,17-18,30-31,38H,4-5,9-10,16,20-21,37H2,1-3H3
InChIKeyQDFIDBLJSGBHAN-UHFFFAOYSA-N
XLogP5.29
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
[(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-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-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317
[(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-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
CID 10326641
[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-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69323612) is [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(C#N)c2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is QDFIDBLJSGBHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O3/c1-4-9-39(10-5-2)32(40)26-11-22(3)12-27(17-26)33(41)42-31(21-38-20-24-8-6-7-23(13-24)19-36)30(37)16-25-14-28(34)18-29(35)15-25/h6-8,11-15,17-18,30-31,38H,4-5,9-10,16,20-21,37H2,1-3H3.
What are the key properties of [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 576.69 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69323612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).