(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide

C27H39N3O3 — CID 93129438

IUPAC(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C27H39N3O3/c1-8-24(21-12-10-9-11-13-21)27(32)30(20(4)19(2)3)17-22-16-23(28-26(31)18-33-7)14-15-25(22)29(5)6/h9-16,19-20,24H,8,17-18H2,1-7H3,(H,28,31)/t20-,24-/m0/s1
InChIKeyCAXRWWSQBKLCLZ-RDPSFJRHSA-N
MW453.63 g/mol
LogP4.90
Rot. Bonds11

About (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide

(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide (PubChem CID 93129438) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
PubChem CID93129438
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C27H39N3O3/c1-8-24(21-12-10-9-11-13-21)27(32)30(20(4)19(2)3)17-22-16-23(28-26(31)18-33-7)14-15-25(22)29(5)6/h9-16,19-20,24H,8,17-18H2,1-7H3,(H,28,31)/t20-,24-/m0/s1
InChIKeyCAXRWWSQBKLCLZ-RDPSFJRHSA-N
XLogP4.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129409
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129407
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 93129415
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129464
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93128996

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide (CID 93129438) is (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide is CC[C@H](C(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide?
The InChIKey is CAXRWWSQBKLCLZ-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-8-24(21-12-10-9-11-13-21)27(32)30(20(4)19(2)3)17-22-16-23(28-26(31)18-33-7)14-15-25(22)29(5)6/h9-16,19-20,24H,8,17-18H2,1-7H3,(H,28,31)/t20-,24-/m0/s1.
What are the key properties of (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide?
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide has a molecular weight of 453.63 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 93129438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).