N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide

C29H52N4O3 — CID 138685349

IUPACN-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
SMILESCCN(C(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1)C1CCCCC1
InChIInChI=1S/C29H52N4O3/c1-6-32(24-10-8-7-9-11-24)27(34)20-23-12-15-31(16-13-23)29(36)26(19-22(4)5)33-17-14-30-25(28(33)35)18-21(2)3/h21-26,30H,6-20H2,1-5H3/t25-,26-/m0/s1
InChIKeyYWPFSIMTYHVTTI-UIOOFZCWSA-N
MW504.76 g/mol
LogP4.06
Rot. Bonds10

About N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide

N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide (PubChem CID 138685349) has the molecular formula C29H52N4O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
PubChem CID138685349
Molecular FormulaC29H52N4O3
Molecular Weight504.76 g/mol
Exact Mass504.40
IUPAC NameN-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
SMILESCCN(C(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1)C1CCCCC1
InChIInChI=1S/C29H52N4O3/c1-6-32(24-10-8-7-9-11-24)27(34)20-23-12-15-31(16-13-23)29(36)26(19-22(4)5)33-17-14-30-25(28(33)35)18-21(2)3/h21-26,30H,6-20H2,1-5H3/t25-,26-/m0/s1
InChIKeyYWPFSIMTYHVTTI-UIOOFZCWSA-N
XLogP4.06
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)acetamide
CID 155164424
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320
(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
propan-2-yl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate
CID 138749176
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685835
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(4-methylpentan-2-yl)acetamide
CID 138685787
N-(3-methylbutan-2-yl)-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685933
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
2-[1-[4-methyl-2-[(3S)-2-oxo-3-propylpiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685539
2-[1-[(2S)-2-[(3S)-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide
CID 138685410
N-methyl-N-(3-methylbutyl)-2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]propanamide
CID 138685889

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide (CID 138685349) is N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide is CCN(C(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide?
The InChIKey is YWPFSIMTYHVTTI-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H52N4O3/c1-6-32(24-10-8-7-9-11-24)27(34)20-23-12-15-31(16-13-23)29(36)26(19-22(4)5)33-17-14-30-25(28(33)35)18-21(2)3/h21-26,30H,6-20H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide?
N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide has a molecular weight of 504.76 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 138685349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).