(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide

C26H36N4O2 — CID 93128996

IUPAC(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C26H36N4O2/c1-6-23(19-10-8-7-9-11-19)25(31)30(22-13-14-22)17-20-16-21(12-15-24(20)29(4)5)28-26(32)27-18(2)3/h7-12,15-16,18,22-23H,6,13-14,17H2,1-5H3,(H2,27,28,32)/t23-/m0/s1
InChIKeyLKOBEVQKRXKZRZ-QHCPKHFHSA-N
MW436.60 g/mol
LogP4.97
Rot. Bonds9

About (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide

(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide (PubChem CID 93128996) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
PubChem CID93128996
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C26H36N4O2/c1-6-23(19-10-8-7-9-11-19)25(31)30(22-13-14-22)17-20-16-21(12-15-24(20)29(4)5)28-26(32)27-18(2)3/h7-12,15-16,18,22-23H,6,13-14,17H2,1-5H3,(H2,27,28,32)/t23-/m0/s1
InChIKeyLKOBEVQKRXKZRZ-QHCPKHFHSA-N
XLogP4.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
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

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
(2R)-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93129513
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-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129464
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
CID 42669755
(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-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 24718396
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide (CID 93128996) is (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide is CC[C@H](C(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C1CC1)c1ccccc1.
What is the InChIKey of (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide?
The InChIKey is LKOBEVQKRXKZRZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-6-23(19-10-8-7-9-11-19)25(31)30(22-13-14-22)17-20-16-21(12-15-24(20)29(4)5)28-26(32)27-18(2)3/h7-12,15-16,18,22-23H,6,13-14,17H2,1-5H3,(H2,27,28,32)/t23-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide?
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide has a molecular weight of 436.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 93128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).