4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide

C28H46N4O4 — CID 74926917

IUPAC4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)Nc1cccc(NC(=O)C(CC(C)C)NC(=O)CC(C)C)c1
InChIInChI=1S/C28H46N4O4/c1-17(2)12-23(31-25(33)14-19(5)6)27(35)29-21-10-9-11-22(16-21)30-28(36)24(13-18(3)4)32-26(34)15-20(7)8/h9-11,16-20,23-24H,12-15H2,1-8H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)
InChIKeyWHRITNRMEULVMR-UHFFFAOYSA-N
MW502.70 g/mol
LogP4.72
Rot. Bonds14

About 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide

4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide (PubChem CID 74926917) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
PubChem CID74926917
Molecular FormulaC28H46N4O4
Molecular Weight502.70 g/mol
Exact Mass502.35
IUPAC Name4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)Nc1cccc(NC(=O)C(CC(C)C)NC(=O)CC(C)C)c1
InChIInChI=1S/C28H46N4O4/c1-17(2)12-23(31-25(33)14-19(5)6)27(35)29-21-10-9-11-22(16-21)30-28(36)24(13-18(3)4)32-26(34)15-20(7)8/h9-11,16-20,23-24H,12-15H2,1-8H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)
InChIKeyWHRITNRMEULVMR-UHFFFAOYSA-N
XLogP4.72
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide with MolForge

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Related Compounds

(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide
CID 101214031
2-(carbamoylamino)-N-[3-(hydroxymethyl)phenyl]-4-methylpentanamide
CID 60629921
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
CID 132943201
N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 132943204
N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 112766703
3-methyl-2-(3-methylbutanoylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55824930
(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide?
The IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide (CID 74926917) is 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide.
What is the SMILES notation for 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide?
The canonical SMILES for 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide is CC(C)CC(=O)NC(CC(C)C)C(=O)Nc1cccc(NC(=O)C(CC(C)C)NC(=O)CC(C)C)c1.
What is the InChIKey of 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide?
The InChIKey is WHRITNRMEULVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O4/c1-17(2)12-23(31-25(33)14-19(5)6)27(35)29-21-10-9-11-22(16-21)30-28(36)24(13-18(3)4)32-26(34)15-20(7)8/h9-11,16-20,23-24H,12-15H2,1-8H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34).
What are the key properties of 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide?
4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide has a molecular weight of 502.70 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide is sourced from PubChem (CID 74926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).