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

C31H37Cl2N3O3 — CID 10303420

IUPAC1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H37Cl2N3O3/c1-3-15-36(16-4-2)31(39)24-12-8-11-23(18-24)30(38)35-28(17-22-9-6-5-7-10-22)29(37)21-34-20-25-13-14-26(32)19-27(25)33/h5-14,18-19,28-29,34,37H,3-4,15-17,20-21H2,1-2H3,(H,35,38)/t28-,29+/m0/s1
InChIKeyVENDQVIOYLBRJC-URLMMPGGSA-N
MW570.56 g/mol
LogP5.75
Rot. Bonds14

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

1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10303420) has the molecular formula C31H37Cl2N3O3 and a molecular weight of 570.56 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10303420
Molecular FormulaC31H37Cl2N3O3
Molecular Weight570.56 g/mol
Exact Mass569.22
IUPAC Name1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H37Cl2N3O3/c1-3-15-36(16-4-2)31(39)24-12-8-11-23(18-24)30(38)35-28(17-22-9-6-5-7-10-22)29(37)21-34-20-25-13-14-26(32)19-27(25)33/h5-14,18-19,28-29,34,37H,3-4,15-17,20-21H2,1-2H3,(H,35,38)/t28-,29+/m0/s1
InChIKeyVENDQVIOYLBRJC-URLMMPGGSA-N
XLogP5.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2S,3R)-4-(benzylamino)-1-(4-chlorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69423579
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471
1-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280660
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280094
1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420794
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609200
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
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69420670

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10303420) is 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VENDQVIOYLBRJC-URLMMPGGSA-N. The full InChI is InChI=1S/C31H37Cl2N3O3/c1-3-15-36(16-4-2)31(39)24-12-8-11-23(18-24)30(38)35-28(17-22-9-6-5-7-10-22)29(37)21-34-20-25-13-14-26(32)19-27(25)33/h5-14,18-19,28-29,34,37H,3-4,15-17,20-21H2,1-2H3,(H,35,38)/t28-,29+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 570.56 g/mol, XLogP of 5.75, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10303420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).