methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate

C22H26N2O5S — CID 155529398

IUPACmethyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)s1
InChIInChI=1S/C22H26N2O5S/c1-14(2)11-17(24-21(27)18-9-10-19(30-18)22(28)29-3)20(26)23-16(13-25)12-15-7-5-4-6-8-15/h4-10,13-14,16-17H,11-12H2,1-3H3,(H,23,26)(H,24,27)/t16?,17-/m0/s1
InChIKeyXZVNSIWQHVRHMJ-DJNXLDHESA-N
MW430.53 g/mol
LogP2.61
Rot. Bonds10

About methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate (PubChem CID 155529398) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate
PubChem CID155529398
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)s1
InChIInChI=1S/C22H26N2O5S/c1-14(2)11-17(24-21(27)18-9-10-19(30-18)22(28)29-3)20(26)23-16(13-25)12-15-7-5-4-6-8-15/h4-10,13-14,16-17H,11-12H2,1-3H3,(H,23,26)(H,24,27)/t16?,17-/m0/s1
InChIKeyXZVNSIWQHVRHMJ-DJNXLDHESA-N
XLogP2.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thiophene-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10895470
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-({5-[2-(carbamimidoylcarbamoyl)ethyl]thiophen-2-yl}formamido)propanoic acid
CID 10961560
(4-Fluorophenyl)methyl 2-{2-[(thiophen-2-YL)formamido]acetamido}acetate
CID 3158551
4-[2-(Cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester
CID 3191162
Methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 3191170
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester
CID 6478315
methyl 4-({[N-(2-thienylcarbonyl)glycyl]oxy}methyl)benzoate
CID 894944
[(1-Phenylethyl)carbamoyl]methyl 5-methylthiophene-2-carboxylate
CID 4652045
2-Oxo-2-[(1-phenylethyl)amino]ethyl 2-thiophenecarboxylate
CID 4801524
4-{Cyclohexylcarbamoyl-[(4-fluoro-benzyl)-(2-thiophen-2-yl-acetyl)-amino]-methyl}-benzoic acid methyl ester
CID 3191165
4-{Cyclohexylcarbamoyl-[phenethyl-(2-thiophen-2-yl-acetyl)-amino]-methyl}-benzoic acid methyl ester
CID 3191168
4-{Cyclohexylcarbamoyl-[cyclopropyl-(2-thiophen-2-yl-acetyl)-amino]-methyl}-benzoic acid methyl ester
CID 3191172

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate (CID 155529398) is methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)s1.
What is the InChIKey of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is XZVNSIWQHVRHMJ-DJNXLDHESA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14(2)11-17(24-21(27)18-9-10-19(30-18)22(28)29-3)20(26)23-16(13-25)12-15-7-5-4-6-8-15/h4-10,13-14,16-17H,11-12H2,1-3H3,(H,23,26)(H,24,27)/t16?,17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 155529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).