methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C27H33N5O5 — CID 7052051

IUPACmethyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C27H33N5O5/c1-37-27(36)22(15-19-7-5-11-28-16-19)30-24(33)23-18-31(25(34)21-10-6-12-29-17-21)13-14-32(23)26(35)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,22-23H,2-4,8-9,13-15,18H2,1H3,(H,30,33)/t22-,23-/m1/s1
InChIKeySAPJZRYSUPRHJI-DHIUTWEWSA-N
MW507.59 g/mol
LogP1.61
Rot. Bonds7

About methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 7052051) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID7052051
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Namemethyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C27H33N5O5/c1-37-27(36)22(15-19-7-5-11-28-16-19)30-24(33)23-18-31(25(34)21-10-6-12-29-17-21)13-14-32(23)26(35)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,22-23H,2-4,8-9,13-15,18H2,1H3,(H,30,33)/t22-,23-/m1/s1
InChIKeySAPJZRYSUPRHJI-DHIUTWEWSA-N
XLogP1.61
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 7052051) is methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is SAPJZRYSUPRHJI-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-37-27(36)22(15-19-7-5-11-28-16-19)30-24(33)23-18-31(25(34)21-10-6-12-29-17-21)13-14-32(23)26(35)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,22-23H,2-4,8-9,13-15,18H2,1H3,(H,30,33)/t22-,23-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 507.59 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 7052051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).