2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate

C30H46N4O4 — CID 10839864

IUPAC2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESO=C(C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1)OCCC1CCCCC1
InChIInChI=1S/C30H46N4O4/c35-28(11-10-24-12-16-31-17-13-24)34-18-5-9-26(22-34)30(37)33-27(25-8-4-15-32-21-25)20-29(36)38-19-14-23-6-2-1-3-7-23/h4,8,15,21,23-24,26-27,31H,1-3,5-7,9-14,16-20,22H2,(H,33,37)/t26-,27+/m1/s1
InChIKeyMFGHNUHLUBBJOD-SXOMAYOGSA-N
MW526.72 g/mol
LogP4.16
Rot. Bonds11

About 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate

2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 10839864) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID10839864
Molecular FormulaC30H46N4O4
Molecular Weight526.72 g/mol
Exact Mass526.35
IUPAC Name2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESO=C(C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1)OCCC1CCCCC1
InChIInChI=1S/C30H46N4O4/c35-28(11-10-24-12-16-31-17-13-24)34-18-5-9-26(22-34)30(37)33-27(25-8-4-15-32-21-25)20-29(36)38-19-14-23-6-2-1-3-7-23/h4,8,15,21,23-24,26-27,31H,1-3,5-7,9-14,16-20,22H2,(H,33,37)/t26-,27+/m1/s1
InChIKeyMFGHNUHLUBBJOD-SXOMAYOGSA-N
XLogP4.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 10839864) is 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate is O=C(C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1)OCCC1CCCCC1.
What is the InChIKey of 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is MFGHNUHLUBBJOD-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H46N4O4/c35-28(11-10-24-12-16-31-17-13-24)34-18-5-9-26(22-34)30(37)33-27(25-8-4-15-32-21-25)20-29(36)38-19-14-23-6-2-1-3-7-23/h4,8,15,21,23-24,26-27,31H,1-3,5-7,9-14,16-20,22H2,(H,33,37)/t26-,27+/m1/s1.
What are the key properties of 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 526.72 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 10839864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).