methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C25H38N6O5 — CID 78447891

IUPACmethyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C25H38N6O5/c1-17(2)27-24(34)30-12-13-31(25(35)28-19-9-5-4-6-10-19)21(16-30)22(32)29-20(23(33)36-3)14-18-8-7-11-26-15-18/h7-8,11,15,17,19-21H,4-6,9-10,12-14,16H2,1-3H3,(H,27,34)(H,28,35)(H,29,32)
InChIKeyLKSPBPSAKBSVCS-UHFFFAOYSA-N
MW502.62 g/mol
LogP1.43
Rot. Bonds7

About methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 78447891) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID78447891
Molecular FormulaC25H38N6O5
Molecular Weight502.62 g/mol
Exact Mass502.29
IUPAC Namemethyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C25H38N6O5/c1-17(2)27-24(34)30-12-13-31(25(35)28-19-9-5-4-6-10-19)21(16-30)22(32)29-20(23(33)36-3)14-18-8-7-11-26-15-18/h7-8,11,15,17,19-21H,4-6,9-10,12-14,16H2,1-3H3,(H,27,34)(H,28,35)(H,29,32)
InChIKeyLKSPBPSAKBSVCS-UHFFFAOYSA-N
XLogP1.43
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 78447891) is methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)C(Cc1cccnc1)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is LKSPBPSAKBSVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-17(2)27-24(34)30-12-13-31(25(35)28-19-9-5-4-6-10-19)21(16-30)22(32)29-20(23(33)36-3)14-18-8-7-11-26-15-18/h7-8,11,15,17,19-21H,4-6,9-10,12-14,16H2,1-3H3,(H,27,34)(H,28,35)(H,29,32).
What are the key properties of methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 502.62 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 78447891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).