methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C26H32N4O7 — CID 11887584

IUPACmethyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOCC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C26H32N4O7/c1-35-17-23(31)30-14-13-29(26(34)27-19-7-5-4-6-8-19)16-22(30)24(32)28-21(25(33)37-3)15-18-9-11-20(36-2)12-10-18/h4-12,21-22H,13-17H2,1-3H3,(H,27,34)(H,28,32)/t21-,22+/m0/s1
InChIKeyPFZZEMZUBAVIGY-FCHUYYIVSA-N
MW512.56 g/mol
LogP1.29
Rot. Bonds9

About methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 11887584) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID11887584
Molecular FormulaC26H32N4O7
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Namemethyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOCC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C26H32N4O7/c1-35-17-23(31)30-14-13-29(26(34)27-19-7-5-4-6-8-19)16-22(30)24(32)28-21(25(33)37-3)15-18-9-11-20(36-2)12-10-18/h4-12,21-22H,13-17H2,1-3H3,(H,27,34)(H,28,32)/t21-,22+/m0/s1
InChIKeyPFZZEMZUBAVIGY-FCHUYYIVSA-N
XLogP1.29
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887572
methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455337
methyl 2-[[1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 73135225
methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164820
methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 39995976
methyl (2S)-2-[[(2R)-4-acetyl-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164885
methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
CID 163039377
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887563
methyl 2-[[1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 74686771
methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162912680

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 11887584) is methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COCC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is PFZZEMZUBAVIGY-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-35-17-23(31)30-14-13-29(26(34)27-19-7-5-4-6-8-19)16-22(30)24(32)28-21(25(33)37-3)15-18-9-11-20(36-2)12-10-18/h4-12,21-22H,13-17H2,1-3H3,(H,27,34)(H,28,32)/t21-,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 512.56 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11887584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).