methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate

C18H29N3O5 — CID 7663237

IUPACmethyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C18H29N3O5/c1-12(18(25)26-3)19-16(23)15-11-20(13(2)22)9-10-21(15)17(24)14-7-5-4-6-8-14/h12,14-15H,4-11H2,1-3H3,(H,19,23)/t12-,15-/m1/s1
InChIKeyQFBOVGJKKGJQGH-IUODEOHRSA-N
MW367.45 g/mol
LogP0.30
Rot. Bonds4

About methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 7663237) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID7663237
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Namemethyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C18H29N3O5/c1-12(18(25)26-3)19-16(23)15-11-20(13(2)22)9-10-21(15)17(24)14-7-5-4-6-8-14/h12,14-15H,4-11H2,1-3H3,(H,19,23)/t12-,15-/m1/s1
InChIKeyQFBOVGJKKGJQGH-IUODEOHRSA-N
XLogP0.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate (CID 7663237) is methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is QFBOVGJKKGJQGH-IUODEOHRSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-12(18(25)26-3)19-16(23)15-11-20(13(2)22)9-10-21(15)17(24)14-7-5-4-6-8-14/h12,14-15H,4-11H2,1-3H3,(H,19,23)/t12-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 367.45 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-4-acetyl-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7663237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).