N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide

C26H49N3O4S — CID 130181734

IUPACN-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@H](CSCCC(CC)CC)C(=O)N[C@](C=O)(CC(C)C)N[C@@H](C=O)C(C)C
InChIInChI=1S/C26H49N3O4S/c1-9-12-24(32)29(8)23(17-34-14-13-21(10-2)11-3)25(33)28-26(18-31,15-19(4)5)27-22(16-30)20(6)7/h16,18-23,27H,9-15,17H2,1-8H3,(H,28,33)/t22-,23+,26-/m0/s1
InChIKeyJAQCLYFKXOMIIM-ZEVJAHDQSA-N
MW499.76 g/mol
LogP4.04
Rot. Bonds19

About N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide

N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide (PubChem CID 130181734) has the molecular formula C26H49N3O4S and a molecular weight of 499.76 g/mol. Its IUPAC name is N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide
PubChem CID130181734
Molecular FormulaC26H49N3O4S
Molecular Weight499.76 g/mol
Exact Mass499.34
IUPAC NameN-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@H](CSCCC(CC)CC)C(=O)N[C@](C=O)(CC(C)C)N[C@@H](C=O)C(C)C
InChIInChI=1S/C26H49N3O4S/c1-9-12-24(32)29(8)23(17-34-14-13-21(10-2)11-3)25(33)28-26(18-31,15-19(4)5)27-22(16-30)20(6)7/h16,18-23,27H,9-15,17H2,1-8H3,(H,28,33)/t22-,23+,26-/m0/s1
InChIKeyJAQCLYFKXOMIIM-ZEVJAHDQSA-N
XLogP4.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.76
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide 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

methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate
CID 123878908
3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide
CID 123479142
N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide
CID 123648667
2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide
CID 123297918
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 121479438
N-methyl-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 59889351
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
CID 118028464
N-(3-methyl-1-oxobutan-2-yl)hexadecanamide
CID 90757264
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
CID 118889759
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
CID 129027932
2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid
CID 142217593
2-(dimethylamino)-3-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]butanamide
CID 118423165

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide?
The IUPAC name of N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide (CID 130181734) is N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide.
What is the SMILES notation for N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide?
The canonical SMILES for N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide is CCCC(=O)N(C)[C@H](CSCCC(CC)CC)C(=O)N[C@](C=O)(CC(C)C)N[C@@H](C=O)C(C)C.
What is the InChIKey of N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide?
The InChIKey is JAQCLYFKXOMIIM-ZEVJAHDQSA-N. The full InChI is InChI=1S/C26H49N3O4S/c1-9-12-24(32)29(8)23(17-34-14-13-21(10-2)11-3)25(33)28-26(18-31,15-19(4)5)27-22(16-30)20(6)7/h16,18-23,27H,9-15,17H2,1-8H3,(H,28,33)/t22-,23+,26-/m0/s1.
What are the key properties of N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide?
N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide has a molecular weight of 499.76 g/mol, XLogP of 4.04, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 130181734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).