ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate

C26H41N3O7S — CID 90663211

IUPACethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H41N3O7S/c1-8-20(23(30)26(33)36-9-2)27-24(31)21(14-16(3)4)28-25(32)22(15-17(5)6)29-37(34,35)19-12-10-18(7)11-13-19/h10-13,16-17,20-22,29H,8-9,14-15H2,1-7H3,(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1
InChIKeyAWPCEFCYGSDQEV-FKBYEOEOSA-N
MW539.70 g/mol
LogP2.25
Rot. Bonds15

About ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate

ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate (PubChem CID 90663211) has the molecular formula C26H41N3O7S and a molecular weight of 539.70 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
PubChem CID90663211
Molecular FormulaC26H41N3O7S
Molecular Weight539.70 g/mol
Exact Mass539.27
IUPAC Nameethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H41N3O7S/c1-8-20(23(30)26(33)36-9-2)27-24(31)21(14-16(3)4)28-25(32)22(15-17(5)6)29-37(34,35)19-12-10-18(7)11-13-19/h10-13,16-17,20-22,29H,8-9,14-15H2,1-7H3,(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1
InChIKeyAWPCEFCYGSDQEV-FKBYEOEOSA-N
XLogP2.25
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate 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

tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274001
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168289508
Ethyl 1-((4-methylphenyl)sulfonyl)-3-oxo-2-piperazineacetate
CID 3841623
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 10861539
Ethyl 4-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperazine-1-carboxylate
CID 16250954
N-(1-Formyl-3-methyl-butyl)-3-methyl-2-(toluene-4-sulfonylamino)-butyramide
CID 44381873
Calpain Inhibitor-2
CID 156020810
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645852
2-[(Cyclohexanecarbonyl)amino]-2-oxoethyl N-(4-methylbenzene-1-sulfonyl)-L-valinate
CID 16242555
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 25163802
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-methoxypropyl)acetamide
CID 2290906
3-[4-Methyl-2-(3-phenyl-propionylamino)-pentanoylamino]-2-oxo-pentanoic acid ethyl ester
CID 44343678

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
The IUPAC name of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate (CID 90663211) is ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
The canonical SMILES for ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate is CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
The InChIKey is AWPCEFCYGSDQEV-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H41N3O7S/c1-8-20(23(30)26(33)36-9-2)27-24(31)21(14-16(3)4)28-25(32)22(15-17(5)6)29-37(34,35)19-12-10-18(7)11-13-19/h10-13,16-17,20-22,29H,8-9,14-15H2,1-7H3,(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate?
ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate has a molecular weight of 539.70 g/mol, XLogP of 2.25, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate is sourced from PubChem (CID 90663211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).