(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide

C20H35N3O5S — CID 134824608

IUPAC(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)C=O
InChIInChI=1S/C20H35N3O5S/c1-12(2)9-16(21-14(5)25)19(27)23-17(10-13(3)4)20(28)22-15(7-8-29-6)18(26)11-24/h11-13,15-17H,7-10H2,1-6H3,(H,21,25)(H,22,28)(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyXPJOAQHSIPECIJ-ULQDDVLXSA-N
MW429.58 g/mol
LogP1.07
Rot. Bonds14

About (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 134824608) has the molecular formula C20H35N3O5S and a molecular weight of 429.58 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
PubChem CID134824608
Molecular FormulaC20H35N3O5S
Molecular Weight429.58 g/mol
Exact Mass429.23
IUPAC Name(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)C=O
InChIInChI=1S/C20H35N3O5S/c1-12(2)9-16(21-14(5)25)19(27)23-17(10-13(3)4)20(28)22-15(7-8-29-6)18(26)11-24/h11-13,15-17H,7-10H2,1-6H3,(H,21,25)(H,22,28)(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyXPJOAQHSIPECIJ-ULQDDVLXSA-N
XLogP1.07
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 166930416
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156887307
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 70066378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 134824608) is (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)C=O.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is XPJOAQHSIPECIJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H35N3O5S/c1-12(2)9-16(21-14(5)25)19(27)23-17(10-13(3)4)20(28)22-15(7-8-29-6)18(26)11-24/h11-13,15-17H,7-10H2,1-6H3,(H,21,25)(H,22,28)(H,23,27)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 429.58 g/mol, XLogP of 1.07, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 134824608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).