2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide

C29H40N4O4 — CID 71117452

IUPAC2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide
SMILESCC(C)C(NCCCCCNC(C(=O)c1ccccc1C(N)=O)C(C)C)C(=O)c1ccccc1C(N)=O
InChIInChI=1S/C29H40N4O4/c1-18(2)24(26(34)20-12-6-8-14-22(20)28(30)36)32-16-10-5-11-17-33-25(19(3)4)27(35)21-13-7-9-15-23(21)29(31)37/h6-9,12-15,18-19,24-25,32-33H,5,10-11,16-17H2,1-4H3,(H2,30,36)(H2,31,37)
InChIKeyMPJFKDIIEHYMAU-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.35
Rot. Bonds16

About 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide

2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide (PubChem CID 71117452) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide.

Molecular Properties

Compound Name2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide
PubChem CID71117452
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide
SMILESCC(C)C(NCCCCCNC(C(=O)c1ccccc1C(N)=O)C(C)C)C(=O)c1ccccc1C(N)=O
InChIInChI=1S/C29H40N4O4/c1-18(2)24(26(34)20-12-6-8-14-22(20)28(30)36)32-16-10-5-11-17-33-25(19(3)4)27(35)21-13-7-9-15-23(21)29(31)37/h6-9,12-15,18-19,24-25,32-33H,5,10-11,16-17H2,1-4H3,(H2,30,36)(H2,31,37)
InChIKeyMPJFKDIIEHYMAU-UHFFFAOYSA-N
XLogP3.35
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[8-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]octylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide
CID 71117777
2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide
CID 123498028
(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
2-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethoxy]benzamide
CID 43426354
2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzamide
CID 79248915
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
3-methoxy-2-[3-(propan-2-ylamino)propyl]benzamide
CID 141361888
3-methyl-2-(pentylamino)butanamide
CID 103914102
(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
CID 54213846
2-[(5-fluoro-5-phenylpentyl)amino]-3-methylbutanoic acid
CID 178087017
3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide
CID 67419700

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide?
The IUPAC name of 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide (CID 71117452) is 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide.
What is the SMILES notation for 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide?
The canonical SMILES for 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide is CC(C)C(NCCCCCNC(C(=O)c1ccccc1C(N)=O)C(C)C)C(=O)c1ccccc1C(N)=O.
What is the InChIKey of 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide?
The InChIKey is MPJFKDIIEHYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-18(2)24(26(34)20-12-6-8-14-22(20)28(30)36)32-16-10-5-11-17-33-25(19(3)4)27(35)21-13-7-9-15-23(21)29(31)37/h6-9,12-15,18-19,24-25,32-33H,5,10-11,16-17H2,1-4H3,(H2,30,36)(H2,31,37).
What are the key properties of 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide?
2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide has a molecular weight of 508.66 g/mol, XLogP of 3.35, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide is sourced from PubChem (CID 71117452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).