methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate

C21H24N4O5S — CID 162912680

IUPACmethyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1
InChIInChI=1S/C21H24N4O5S/c1-14(20(28)30-2)22-18(26)16-13-24(21(29)23-15-7-4-3-5-8-15)10-11-25(16)19(27)17-9-6-12-31-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,22,26)(H,23,29)/t14-,16+/m1/s1
InChIKeyCFZPEVDQPFHVMY-ZBFHGGJFSA-N
MW444.51 g/mol
LogP1.78
Rot. Bonds5

About methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 162912680) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID162912680
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Namemethyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1
InChIInChI=1S/C21H24N4O5S/c1-14(20(28)30-2)22-18(26)16-13-24(21(29)23-15-7-4-3-5-8-15)10-11-25(16)19(27)17-9-6-12-31-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,22,26)(H,23,29)/t14-,16+/m1/s1
InChIKeyCFZPEVDQPFHVMY-ZBFHGGJFSA-N
XLogP1.78
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 162912680) is methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1.
What is the InChIKey of methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is CFZPEVDQPFHVMY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-14(20(28)30-2)22-18(26)16-13-24(21(29)23-15-7-4-3-5-8-15)10-11-25(16)19(27)17-9-6-12-31-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,22,26)(H,23,29)/t14-,16+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 444.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 162912680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).