[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C33H43N3O3 — CID 69322976

IUPAC[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2ccccc2)C(N)Cc2ccc(C)cc2)c1
InChIInChI=1S/C33H43N3O3/c1-5-16-36(17-6-2)32(37)28-18-25(4)19-29(21-28)33(38)39-31(23-35-22-27-10-8-7-9-11-27)30(34)20-26-14-12-24(3)13-15-26/h7-15,18-19,21,30-31,35H,5-6,16-17,20,22-23,34H2,1-4H3
InChIKeyRJXCSOGDDSEDSU-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.45
Rot. Bonds14

About [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69322976) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69322976
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC Name[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2ccccc2)C(N)Cc2ccc(C)cc2)c1
InChIInChI=1S/C33H43N3O3/c1-5-16-36(17-6-2)32(37)28-18-25(4)19-29(21-28)33(38)39-31(23-35-22-27-10-8-7-9-11-27)30(34)20-26-14-12-24(3)13-15-26/h7-15,18-19,21,30-31,35H,5-6,16-17,20,22-23,34H2,1-4H3
InChIKeyRJXCSOGDDSEDSU-UHFFFAOYSA-N
XLogP5.45
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69320978
[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69323512
[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066509
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066530
[(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-1-(benzylamino)-4-(3-chloro-5-fluorophenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 58998702
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69322976) is [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2ccccc2)C(N)Cc2ccc(C)cc2)c1.
What is the InChIKey of [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is RJXCSOGDDSEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-5-16-36(17-6-2)32(37)28-18-25(4)19-29(21-28)33(38)39-31(23-35-22-27-10-8-7-9-11-27)30(34)20-26-14-12-24(3)13-15-26/h7-15,18-19,21,30-31,35H,5-6,16-17,20,22-23,34H2,1-4H3.
What are the key properties of [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 529.73 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).