thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate

C28H28N2O5S — CID 70519767

IUPACthiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
SMILESO=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)Oc1cccs1)c1ccccc1
InChIInChI=1S/C28H28N2O5S/c31-24(15-16-25(32)30-17-7-13-23(30)28(34)35-26-14-8-18-36-26)22(19-20-9-3-1-4-10-20)29-27(33)21-11-5-2-6-12-21/h1-6,8-12,14,18,22-23H,7,13,15-17,19H2,(H,29,33)/t22?,23-/m0/s1
InChIKeyXSTNOJYPJMSFJE-WCSIJFPASA-N
MW504.61 g/mol
LogP4.04
Rot. Bonds10

About thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate

thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate (PubChem CID 70519767) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namethiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
PubChem CID70519767
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Namethiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
SMILESO=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)Oc1cccs1)c1ccccc1
InChIInChI=1S/C28H28N2O5S/c31-24(15-16-25(32)30-17-7-13-23(30)28(34)35-26-14-8-18-36-26)22(19-20-9-3-1-4-10-20)29-27(33)21-11-5-2-6-12-21/h1-6,8-12,14,18,22-23H,7,13,15-17,19H2,(H,29,33)/t22?,23-/m0/s1
InChIKeyXSTNOJYPJMSFJE-WCSIJFPASA-N
XLogP4.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543344
tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543454
(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 88727937
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
4-[(2R)-2-benzamido-5-carboxy-3-oxopentyl]benzoic acid
CID 70519317
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
N-[1-oxo-3-phenyl-1-(2-phenylpiperidin-1-yl)propan-2-yl]benzamide
CID 155011720
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate (CID 70519767) is thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate is O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)Oc1cccs1)c1ccccc1.
What is the InChIKey of thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate?
The InChIKey is XSTNOJYPJMSFJE-WCSIJFPASA-N. The full InChI is InChI=1S/C28H28N2O5S/c31-24(15-16-25(32)30-17-7-13-23(30)28(34)35-26-14-8-18-36-26)22(19-20-9-3-1-4-10-20)29-27(33)21-11-5-2-6-12-21/h1-6,8-12,14,18,22-23H,7,13,15-17,19H2,(H,29,33)/t22?,23-/m0/s1.
What are the key properties of thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate?
thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 70519767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).