ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate

C29H35N5O6S — CID 3311268

IUPACethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(C(N)Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C29H35N5O6S/c1-3-39-29(36)25(10-6-7-15-32-41(37,38)21-13-11-19(2)12-14-21)33-27(35)26-18-40-28(34-26)23(30)16-20-17-31-24-9-5-4-8-22(20)24/h4-5,8-9,11-14,17-18,23,25,31-32H,3,6-7,10,15-16,30H2,1-2H3,(H,33,35)
InChIKeyZKNAHGVGVJRZNX-UHFFFAOYSA-N
MW581.70 g/mol
LogP3.52
Rot. Bonds14

About ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate

ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3311268) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3311268
Molecular FormulaC29H35N5O6S
Molecular Weight581.70 g/mol
Exact Mass581.23
IUPAC Nameethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(C(N)Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C29H35N5O6S/c1-3-39-29(36)25(10-6-7-15-32-41(37,38)21-13-11-19(2)12-14-21)33-27(35)26-18-40-28(34-26)23(30)16-20-17-31-24-9-5-4-8-22(20)24/h4-5,8-9,11-14,17-18,23,25,31-32H,3,6-7,10,15-16,30H2,1-2H3,(H,33,35)
InChIKeyZKNAHGVGVJRZNX-UHFFFAOYSA-N
XLogP3.52
TPSA169.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate with MolForge

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Related Compounds

2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-pentadecyl-1,3-oxazole-4-carboxamide
CID 3303836
ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3782207
butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 4596844
butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3333545
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3807076
(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-oxazol-2-yl)ethanamine
CID 82387349
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-[(4-chlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3833207
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3810868
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-oxazole-4-carboxylate
CID 10544189
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
CID 86742160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3311268) is ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate is CCOC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(C(N)Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is ZKNAHGVGVJRZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-3-39-29(36)25(10-6-7-15-32-41(37,38)21-13-11-19(2)12-14-21)33-27(35)26-18-40-28(34-26)23(30)16-20-17-31-24-9-5-4-8-22(20)24/h4-5,8-9,11-14,17-18,23,25,31-32H,3,6-7,10,15-16,30H2,1-2H3,(H,33,35).
What are the key properties of ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 581.70 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3311268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).