(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide

C31H48N4O6 — CID 10166886

IUPAC(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide
SMILESCOc1cc(CN2C[C@H](CC(=O)NCC3CCCO3)N(C(=O)NC3CCCCC3)[C@@H](CC(C)C)C2=O)cc(OC)c1
InChIInChI=1S/C31H48N4O6/c1-21(2)13-28-30(37)34(19-22-14-26(39-3)17-27(15-22)40-4)20-24(16-29(36)32-18-25-11-8-12-41-25)35(28)31(38)33-23-9-6-5-7-10-23/h14-15,17,21,23-25,28H,5-13,16,18-20H2,1-4H3,(H,32,36)(H,33,38)/t24-,25?,28-/m0/s1
InChIKeyCLNWAAYJRFTLEO-WEHCNXAUSA-N
MW572.75 g/mol
LogP3.86
Rot. Bonds11

About (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide

(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide (PubChem CID 10166886) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide
PubChem CID10166886
Molecular FormulaC31H48N4O6
Molecular Weight572.75 g/mol
Exact Mass572.36
IUPAC Name(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide
SMILESCOc1cc(CN2C[C@H](CC(=O)NCC3CCCO3)N(C(=O)NC3CCCCC3)[C@@H](CC(C)C)C2=O)cc(OC)c1
InChIInChI=1S/C31H48N4O6/c1-21(2)13-28-30(37)34(19-22-14-26(39-3)17-27(15-22)40-4)20-24(16-29(36)32-18-25-11-8-12-41-25)35(28)31(38)33-23-9-6-5-7-10-23/h14-15,17,21,23-25,28H,5-13,16,18-20H2,1-4H3,(H,32,36)(H,33,38)/t24-,25?,28-/m0/s1
InChIKeyCLNWAAYJRFTLEO-WEHCNXAUSA-N
XLogP3.86
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
CID 12050480
3,5-dimethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzamide
CID 18160278
4-[(3-methoxyphenyl)methyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 126423329
N-cyclohexyl-N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N'-propan-2-yloxamide
CID 25412994
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 112975611
N-[(3,5-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 54948810
2-[3-(3-methylbutoxy)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2324006
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46922963
2-[3-(3-methylbutoxy)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 5059346
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide (CID 10166886) is (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide is COc1cc(CN2C[C@H](CC(=O)NCC3CCCO3)N(C(=O)NC3CCCCC3)[C@@H](CC(C)C)C2=O)cc(OC)c1.
What is the InChIKey of (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is CLNWAAYJRFTLEO-WEHCNXAUSA-N. The full InChI is InChI=1S/C31H48N4O6/c1-21(2)13-28-30(37)34(19-22-14-26(39-3)17-27(15-22)40-4)20-24(16-29(36)32-18-25-11-8-12-41-25)35(28)31(38)33-23-9-6-5-7-10-23/h14-15,17,21,23-25,28H,5-13,16,18-20H2,1-4H3,(H,32,36)(H,33,38)/t24-,25?,28-/m0/s1.
What are the key properties of (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide?
(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 10166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).