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

C31H45N3O5 — CID 69495807

IUPAC[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@@H](N)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H45N3O5/c1-6-12-34(13-7-2)30(35)24-14-22(5)15-25(18-24)31(36)39-29(19-33-11-10-21(3)4)26(32)16-23-8-9-27-28(17-23)38-20-37-27/h8-9,14-15,17-18,21,26,29,33H,6-7,10-13,16,19-20,32H2,1-5H3/t26-,29+/m0/s1
InChIKeyJGAFYOLMCOGVTB-LITSAYRRSA-N
MW539.72 g/mol
LogP4.72
Rot. Bonds15

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

[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69495807) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69495807
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Name[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@@H](N)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H45N3O5/c1-6-12-34(13-7-2)30(35)24-14-22(5)15-25(18-24)31(36)39-29(19-33-11-10-21(3)4)26(32)16-23-8-9-27-28(17-23)38-20-37-27/h8-9,14-15,17-18,21,26,29,33H,6-7,10-13,16,19-20,32H2,1-5H3/t26-,29+/m0/s1
InChIKeyJGAFYOLMCOGVTB-LITSAYRRSA-N
XLogP4.72
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-amino-1-(3-methylbutylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066509
[(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-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
[3-amino-1-(benzylamino)-4-(4-methylphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69322976
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
3-N-[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-2-hydroxybutyl]-3-N-benzyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69495696
[(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-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998622
(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid
CID 69321517
[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-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69495807) is [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@@H](N)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is JGAFYOLMCOGVTB-LITSAYRRSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-6-12-34(13-7-2)30(35)24-14-22(5)15-25(18-24)31(36)39-29(19-33-11-10-21(3)4)26(32)16-23-8-9-27-28(17-23)38-20-37-27/h8-9,14-15,17-18,21,26,29,33H,6-7,10-13,16,19-20,32H2,1-5H3/t26-,29+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 539.72 g/mol, XLogP of 4.72, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69495807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).