N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C29H41N3O2 — CID 93129419

IUPACN-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCC[C@@H](C(=O)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C29H41N3O2/c1-7-26(22-12-9-8-10-13-22)29(34)32(21(4)20(2)3)19-24-18-25(16-17-27(24)31(5)6)30-28(33)23-14-11-15-23/h8-10,12-13,16-18,20-21,23,26H,7,11,14-15,19H2,1-6H3,(H,30,33)/t21-,26+/m0/s1
InChIKeyYUYHCJQOLNHDEE-HFZDXXHNSA-N
MW463.67 g/mol
LogP6.06
Rot. Bonds10

About N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 93129419) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID93129419
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC NameN-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCC[C@@H](C(=O)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C29H41N3O2/c1-7-26(22-12-9-8-10-13-22)29(34)32(21(4)20(2)3)19-24-18-25(16-17-27(24)31(5)6)30-28(33)23-14-11-15-23/h8-10,12-13,16-18,20-21,23,26H,7,11,14-15,19H2,1-6H3,(H,30,33)/t21-,26+/m0/s1
InChIKeyYUYHCJQOLNHDEE-HFZDXXHNSA-N
XLogP6.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 56.06
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

N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
(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
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 93129415
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
(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 N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 93129419) is N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide is CC[C@@H](C(=O)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is YUYHCJQOLNHDEE-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-7-26(22-12-9-8-10-13-22)29(34)32(21(4)20(2)3)19-24-18-25(16-17-27(24)31(5)6)30-28(33)23-14-11-15-23/h8-10,12-13,16-18,20-21,23,26H,7,11,14-15,19H2,1-6H3,(H,30,33)/t21-,26+/m0/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 463.67 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 93129419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).