N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

C28H39N3O2 — CID 93129464

IUPACN-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CC1CC1)c1ccccc1
InChIInChI=1S/C28H39N3O2/c1-6-25(22-10-8-7-9-11-22)28(33)31(18-21-12-13-21)19-23-17-24(14-15-26(23)30(4)5)29-27(32)16-20(2)3/h7-11,14-15,17,20-21,25H,6,12-13,16,18-19H2,1-5H3,(H,29,32)/t25-/m0/s1
InChIKeySPHLZEGKAVYGLW-VWLOTQADSA-N
MW449.64 g/mol
LogP5.67
Rot. Bonds11

About N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (PubChem CID 93129464) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
PubChem CID93129464
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CC1CC1)c1ccccc1
InChIInChI=1S/C28H39N3O2/c1-6-25(22-10-8-7-9-11-22)28(33)31(18-21-12-13-21)19-23-17-24(14-15-26(23)30(4)5)29-27(32)16-20(2)3/h7-11,14-15,17,20-21,25H,6,12-13,16,18-19H2,1-5H3,(H,29,32)/t25-/m0/s1
InChIKeySPHLZEGKAVYGLW-VWLOTQADSA-N
XLogP5.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93129513
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93128996
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
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
(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
2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128986
N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 42817212
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methoxyacetamide
CID 42817464

Frequently Asked Questions

What is the IUPAC name of N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (CID 93129464) is N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is CC[C@H](C(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CC1CC1)c1ccccc1.
What is the InChIKey of N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The InChIKey is SPHLZEGKAVYGLW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-6-25(22-10-8-7-9-11-22)28(33)31(18-21-12-13-21)19-23-17-24(14-15-26(23)30(4)5)29-27(32)16-20(2)3/h7-11,14-15,17,20-21,25H,6,12-13,16,18-19H2,1-5H3,(H,29,32)/t25-/m0/s1.
What are the key properties of N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide has a molecular weight of 449.64 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 93129464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).