3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide

C37H43N3O5 — CID 68727909

IUPAC3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCOc1cccc(CCNC[C@@H](O)[C@@](C)(NC(=O)c2cc(C)cc(C(=O)NCCc3cccc(OC)c3)c2)c2ccccc2)c1
InChIInChI=1S/C37H43N3O5/c1-26-20-29(35(42)39-19-17-28-11-9-15-33(23-28)45-4)24-30(21-26)36(43)40-37(2,31-12-6-5-7-13-31)34(41)25-38-18-16-27-10-8-14-32(22-27)44-3/h5-15,20-24,34,38,41H,16-19,25H2,1-4H3,(H,39,42)(H,40,43)/t34-,37+/m1/s1
InChIKeyQSKNDLIXWNZKFO-BLPFIKBVSA-N
MW609.77 g/mol
LogP4.82
Rot. Bonds15

About 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 68727909) has the molecular formula C37H43N3O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide
PubChem CID68727909
Molecular FormulaC37H43N3O5
Molecular Weight609.77 g/mol
Exact Mass609.32
IUPAC Name3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCOc1cccc(CCNC[C@@H](O)[C@@](C)(NC(=O)c2cc(C)cc(C(=O)NCCc3cccc(OC)c3)c2)c2ccccc2)c1
InChIInChI=1S/C37H43N3O5/c1-26-20-29(35(42)39-19-17-28-11-9-15-33(23-28)45-4)24-30(21-26)36(43)40-37(2,31-12-6-5-7-13-31)34(41)25-38-18-16-27-10-8-14-32(22-27)44-3/h5-15,20-24,34,38,41H,16-19,25H2,1-4H3,(H,39,42)(H,40,43)/t34-,37+/m1/s1
InChIKeyQSKNDLIXWNZKFO-BLPFIKBVSA-N
XLogP4.82
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 68727632
5-N-tert-butyl-3-N-[2-(3-methoxyphenyl)ethyl]pyridine-3,5-dicarboxamide
CID 109106409
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
CID 68605911
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
3-N-(2-methoxyethyl)-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109052520
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
1-N-[2-(3-methoxyphenyl)ethyl]-3-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109055482
1-N-[2-(3-methoxyphenyl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 109048051
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
2-(benzylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109169514
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide (CID 68727909) is 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide is COc1cccc(CCNC[C@@H](O)[C@@](C)(NC(=O)c2cc(C)cc(C(=O)NCCc3cccc(OC)c3)c2)c2ccccc2)c1.
What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is QSKNDLIXWNZKFO-BLPFIKBVSA-N. The full InChI is InChI=1S/C37H43N3O5/c1-26-20-29(35(42)39-19-17-28-11-9-15-33(23-28)45-4)24-30(21-26)36(43)40-37(2,31-12-6-5-7-13-31)34(41)25-38-18-16-27-10-8-14-32(22-27)44-3/h5-15,20-24,34,38,41H,16-19,25H2,1-4H3,(H,39,42)(H,40,43)/t34-,37+/m1/s1.
What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide?
3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 609.77 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68727909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).