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

C31H37Cl2N3O3 — CID 70143527

IUPAC2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cccc(C(=O)NCCC)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H37Cl2N3O3/c1-3-13-35-30(38)25-11-8-12-26(31(39)36-14-4-2)29(25)27(17-21-9-6-5-7-10-21)28(37)20-34-19-22-15-23(32)18-24(33)16-22/h5-12,15-16,18,27-28,34,37H,3-4,13-14,17,19-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28+/m1/s1
InChIKeyBHTJGDCYUPIIRK-IZLXSDGUSA-N
MW570.56 g/mol
LogP5.75
Rot. Bonds14

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

2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 70143527) has the molecular formula C31H37Cl2N3O3 and a molecular weight of 570.56 g/mol. Its IUPAC name is 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID70143527
Molecular FormulaC31H37Cl2N3O3
Molecular Weight570.56 g/mol
Exact Mass569.22
IUPAC Name2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cccc(C(=O)NCCC)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H37Cl2N3O3/c1-3-13-35-30(38)25-11-8-12-26(31(39)36-14-4-2)29(25)27(17-21-9-6-5-7-10-21)28(37)20-34-19-22-15-23(32)18-24(33)16-22/h5-12,15-16,18,27-28,34,37H,3-4,13-14,17,19-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28+/m1/s1
InChIKeyBHTJGDCYUPIIRK-IZLXSDGUSA-N
XLogP5.75
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[(3,5-dichlorophenyl)methylamino]-1-phenylethanol
CID 60788575
2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 159635725
2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610237
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
2-hydrazinyl-N-propylbenzamide
CID 62238054
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
2-amino-3-chloro-N-propylbenzamide
CID 80503191
1-N-[(2S,3R)-4-(benzylamino)-1-(4-chlorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69423579
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-N-propylbenzamide;hydrochloride
CID 119287362
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 70143527) is 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cccc(C(=O)NCCC)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is BHTJGDCYUPIIRK-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H37Cl2N3O3/c1-3-13-35-30(38)25-11-8-12-26(31(39)36-14-4-2)29(25)27(17-21-9-6-5-7-10-21)28(37)20-34-19-22-15-23(32)18-24(33)16-22/h5-12,15-16,18,27-28,34,37H,3-4,13-14,17,19-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28+/m1/s1.
What are the key properties of 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide?
2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 570.56 g/mol, XLogP of 5.75, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 70143527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).