2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H39N3O5 — CID 68610413

IUPAC2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C32H39N3O5/c1-3-15-35(16-4-2)32(38)25-12-8-11-24(31(33)37)30(25)26(17-22-9-6-5-7-10-22)27(36)20-34-19-23-13-14-28-29(18-23)40-21-39-28/h5-14,18,26-27,34,36H,3-4,15-17,19-21H2,1-2H3,(H2,33,37)/t26-,27+/m1/s1
InChIKeyODFPAEZEDMVZFY-SXOMAYOGSA-N
MW545.68 g/mol
LogP4.25
Rot. Bonds14

About 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68610413) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID68610413
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C32H39N3O5/c1-3-15-35(16-4-2)32(38)25-12-8-11-24(31(33)37)30(25)26(17-22-9-6-5-7-10-22)27(36)20-34-19-23-13-14-28-29(18-23)40-21-39-28/h5-14,18,26-27,34,36H,3-4,15-17,19-21H2,1-2H3,(H2,33,37)/t26-,27+/m1/s1
InChIKeyODFPAEZEDMVZFY-SXOMAYOGSA-N
XLogP4.25
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608913
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
[(2R,3S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-carbamoyl-5-(dipropylcarbamoyl)benzoate
CID 69495814
2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70143527
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68607780
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
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
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68610413) is 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ODFPAEZEDMVZFY-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-3-15-35(16-4-2)32(38)25-12-8-11-24(31(33)37)30(25)26(17-22-9-6-5-7-10-22)27(36)20-34-19-23-13-14-28-29(18-23)40-21-39-28/h5-14,18,26-27,34,36H,3-4,15-17,19-21H2,1-2H3,(H2,33,37)/t26-,27+/m1/s1.
What are the key properties of 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 545.68 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68610413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).