N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide

C30H42N4O5 — CID 163103779

IUPACN-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide
SMILESCCC(C)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N(C)C)C(Oc1ccc(C=O)cc1)C(C)C)C(N)=O
InChIInChI=1S/C30H42N4O5/c1-7-20(4)25(28(31)36)32-30(38)26(27(19(2)3)39-23-15-13-22(18-35)14-16-23)33-29(37)24(34(5)6)17-21-11-9-8-10-12-21/h8-16,18-20,24-27H,7,17H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37)
InChIKeyCZLGNKWWWPJGFM-UHFFFAOYSA-N
MW538.69 g/mol
LogP2.58
Rot. Bonds15

About N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide

N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide (PubChem CID 163103779) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide
PubChem CID163103779
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC NameN-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide
SMILESCCC(C)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N(C)C)C(Oc1ccc(C=O)cc1)C(C)C)C(N)=O
InChIInChI=1S/C30H42N4O5/c1-7-20(4)25(28(31)36)32-30(38)26(27(19(2)3)39-23-15-13-22(18-35)14-16-23)33-29(37)24(34(5)6)17-21-11-9-8-10-12-21/h8-16,18-20,24-27H,7,17H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37)
InChIKeyCZLGNKWWWPJGFM-UHFFFAOYSA-N
XLogP2.58
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 71745903
2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 75583337
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylpentanamide
CID 110879934
2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 163153476
2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
CID 146637688
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
CID 141392104
N-butan-2-yl-2-(4-formylphenoxy)propanamide
CID 43117148
3-methyl-2-phenoxypentanamide
CID 173059765
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide (CID 163103779) is N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide is CCC(C)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N(C)C)C(Oc1ccc(C=O)cc1)C(C)C)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide?
The InChIKey is CZLGNKWWWPJGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-7-20(4)25(28(31)36)32-30(38)26(27(19(2)3)39-23-15-13-22(18-35)14-16-23)33-29(37)24(34(5)6)17-21-11-9-8-10-12-21/h8-16,18-20,24-27H,7,17H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37).
What are the key properties of N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide?
N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide has a molecular weight of 538.69 g/mol, XLogP of 2.58, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide is sourced from PubChem (CID 163103779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).