methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C22H32N4O6 — CID 78455337

IUPACmethyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(C)=O
InChIInChI=1S/C22H32N4O6/c1-14(2)23-22(30)25-10-11-26(15(3)27)19(13-25)20(28)24-18(21(29)32-5)12-16-6-8-17(31-4)9-7-16/h6-9,14,18-19H,10-13H2,1-5H3,(H,23,30)(H,24,28)
InChIKeyPKCQCZIKDRSCPX-UHFFFAOYSA-N
MW448.52 g/mol
LogP0.55
Rot. Bonds7

About methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 78455337) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID78455337
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Namemethyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(C)=O
InChIInChI=1S/C22H32N4O6/c1-14(2)23-22(30)25-10-11-26(15(3)27)19(13-25)20(28)24-18(21(29)32-5)12-16-6-8-17(31-4)9-7-16/h6-9,14,18-19H,10-13H2,1-5H3,(H,23,30)(H,24,28)
InChIKeyPKCQCZIKDRSCPX-UHFFFAOYSA-N
XLogP0.55
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 78455337) is methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(C)=O.
What is the InChIKey of methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is PKCQCZIKDRSCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-14(2)23-22(30)25-10-11-26(15(3)27)19(13-25)20(28)24-18(21(29)32-5)12-16-6-8-17(31-4)9-7-16/h6-9,14,18-19H,10-13H2,1-5H3,(H,23,30)(H,24,28).
What are the key properties of methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 448.52 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 78455337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).