2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide

C19H35N3O4S — CID 4331

IUPAC2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide
SMILESCSCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeyRJWLAIMXRBDUMH-UHFFFAOYSA-N
MW401.57 g/mol
LogP1.50
Rot. Bonds13

About 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide

2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 4331) has the molecular formula C19H35N3O4S and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide
PubChem CID4331
Molecular FormulaC19H35N3O4S
Molecular Weight401.57 g/mol
Exact Mass401.23
IUPAC Name2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide
SMILESCSCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeyRJWLAIMXRBDUMH-UHFFFAOYSA-N
XLogP1.50
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetylleucyl-leucyl-norleucinal
CID 443118
N-acetylleucyl-leucyl-methioninal
CID 121855
Ac-Leu-Leu-Leu-al
CID 9864840
Gly-L-Leu-L-Met-NH2
CID 7021411
(2S)-2-amino-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 7021818
Tocris-0384
CID 6604717
Ac-D-Leu-D-Leu-D-Met-al
CID 92510312
Ac-Ile-Gly-Leu-Met-Val-Gly-NH2
CID 44606650
Ac-Ile-Sar-Leu-Met-Val-Sar-NH2
CID 44606651
Ac-N(Me)Ile-Gly-N(Me)Leu-Met-N(Me)Val-Gly-NH2
CID 44606652
Ac-N(Me)Ile-Sar-N(Me)Leu-Met-N(Me)Val-Sar-NH2
CID 44606653
2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl-butylcarbamoyl)-3-methyl-butyl]-amide
CID 9999177

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide (CID 4331) is 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide is CSCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O.
What is the InChIKey of 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is RJWLAIMXRBDUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26).
What are the key properties of 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide?
2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 401.57 g/mol, XLogP of 1.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 4331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).