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

C33H41N3O5 — CID 69495696

IUPAC3-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2ccccc2)C[C@@H](O)[C@@H](N)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C33H41N3O5/c1-4-13-35(14-5-2)32(38)26-15-23(3)16-27(19-26)33(39)36(20-24-9-7-6-8-10-24)21-29(37)28(34)17-25-11-12-30-31(18-25)41-22-40-30/h6-12,15-16,18-19,28-29,37H,4-5,13-14,17,20-22,34H2,1-3H3/t28-,29+/m0/s1
InChIKeyDGDOTENDRODCLR-URLMMPGGSA-N
MW559.71 g/mol
LogP4.56
Rot. Bonds13

About 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

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 (PubChem CID 69495696) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID69495696
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Name3-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2ccccc2)C[C@@H](O)[C@@H](N)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C33H41N3O5/c1-4-13-35(14-5-2)32(38)26-15-23(3)16-27(19-26)33(39)36(20-24-9-7-6-8-10-24)21-29(37)28(34)17-25-11-12-30-31(18-25)41-22-40-30/h6-12,15-16,18-19,28-29,37H,4-5,13-14,17,20-22,34H2,1-3H3/t28-,29+/m0/s1
InChIKeyDGDOTENDRODCLR-URLMMPGGSA-N
XLogP4.56
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-N-[(2R,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butyl]-3-N-benzyl-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69319117
[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69495807
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-3-N-[[3-(3-methylbutyl)phenyl]methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320716
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-butan-2-ylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69321769
3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 157330759
3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69322930
1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609920
N-benzyl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028436
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 58998790
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 69317727
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69319469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2ccccc2)C[C@@H](O)[C@@H](N)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 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?
The InChIKey is DGDOTENDRODCLR-URLMMPGGSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-4-13-35(14-5-2)32(38)26-15-23(3)16-27(19-26)33(39)36(20-24-9-7-6-8-10-24)21-29(37)28(34)17-25-11-12-30-31(18-25)41-22-40-30/h6-12,15-16,18-19,28-29,37H,4-5,13-14,17,20-22,34H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.71 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69495696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).