[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C33H43N3O4 — CID 69320978

IUPAC[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2ccccc2)[C@@H](N)Cc2cccc(OC)c2)c1
InChIInChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)32(37)27-17-24(3)18-28(21-27)33(38)40-31(23-35-22-25-11-8-7-9-12-25)30(34)20-26-13-10-14-29(19-26)39-4/h7-14,17-19,21,30-31,35H,5-6,15-16,20,22-23,34H2,1-4H3/t30-,31+/m0/s1
InChIKeyFSDQRZWDYWJGTD-IOWSJCHKSA-N
MW545.72 g/mol
LogP5.15
Rot. Bonds15

About [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69320978) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69320978
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2ccccc2)[C@@H](N)Cc2cccc(OC)c2)c1
InChIInChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)32(37)27-17-24(3)18-28(21-27)33(38)40-31(23-35-22-25-11-8-7-9-12-25)30(34)20-26-13-10-14-29(19-26)39-4/h7-14,17-19,21,30-31,35H,5-6,15-16,20,22-23,34H2,1-4H3/t30-,31+/m0/s1
InChIKeyFSDQRZWDYWJGTD-IOWSJCHKSA-N
XLogP5.15
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066530
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69322976
[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69495814
[3-amino-1-[(3-methoxyphenyl)methylamino]-4-thiophen-2-ylbutan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69317754
[(2R,3S)-3-amino-1-(benzylamino)-4-(4-hydroxyphenyl)butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69323512
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(3-methoxyphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419371
[(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-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69320978) is [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2ccccc2)[C@@H](N)Cc2cccc(OC)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is FSDQRZWDYWJGTD-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)32(37)27-17-24(3)18-28(21-27)33(38)40-31(23-35-22-25-11-8-7-9-12-25)30(34)20-26-13-10-14-29(19-26)39-4/h7-14,17-19,21,30-31,35H,5-6,15-16,20,22-23,34H2,1-4H3/t30-,31+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 545.72 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69320978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).