N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide

C25H47N5O5 — CID 134583464

IUPACN-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide
SMILESCNC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C25H47N5O5/c1-15(2)13-20(30-25(35)22(26-8)16(3)4)24(34)28-14-21(32)29-19(23(33)17(5)6)11-9-10-12-27-18(7)31/h15-17,19-20,22,26H,9-14H2,1-8H3,(H,27,31)(H,28,34)(H,29,32)(H,30,35)
InChIKeyJOBFJNBZWQMDJZ-UHFFFAOYSA-N
MW497.68 g/mol
LogP0.89
Rot. Bonds17

About N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide

N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide (PubChem CID 134583464) has the molecular formula C25H47N5O5 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide.

Molecular Properties

Compound NameN-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide
PubChem CID134583464
Molecular FormulaC25H47N5O5
Molecular Weight497.68 g/mol
Exact Mass497.36
IUPAC NameN-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide
SMILESCNC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C25H47N5O5/c1-15(2)13-20(30-25(35)22(26-8)16(3)4)24(34)28-14-21(32)29-19(23(33)17(5)6)11-9-10-12-27-18(7)31/h15-17,19-20,22,26H,9-14H2,1-8H3,(H,27,31)(H,28,34)(H,29,32)(H,30,35)
InChIKeyJOBFJNBZWQMDJZ-UHFFFAOYSA-N
XLogP0.89
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid
CID 148885617
(2S)-6-acetamido-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 71473090
(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 101371457
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 162667033
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175785730
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18236706
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18488834
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
CID 171408305
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-amino-N-[2-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 172677515
(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
CID 10284965

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide?
The IUPAC name of N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide (CID 134583464) is N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide.
What is the SMILES notation for N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide?
The canonical SMILES for N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide is CNC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)C(C)C)C(C)C.
What is the InChIKey of N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide?
The InChIKey is JOBFJNBZWQMDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O5/c1-15(2)13-20(30-25(35)22(26-8)16(3)4)24(34)28-14-21(32)29-19(23(33)17(5)6)11-9-10-12-27-18(7)31/h15-17,19-20,22,26H,9-14H2,1-8H3,(H,27,31)(H,28,34)(H,29,32)(H,30,35).
What are the key properties of N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide?
N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide has a molecular weight of 497.68 g/mol, XLogP of 0.89, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 134583464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).