(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide

C22H30N4O5 — CID 101404105

IUPAC(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](C2CCCCC2)N([C@@H](Cc2ccc([N+](=O)[O-])cc2)C(N)=O)C1=O
InChIInChI=1S/C22H30N4O5/c1-13(2)18-22(29)25(19(21(28)24-18)15-6-4-3-5-7-15)17(20(23)27)12-14-8-10-16(11-9-14)26(30)31/h8-11,13,15,17-19H,3-7,12H2,1-2H3,(H2,23,27)(H,24,28)/t17-,18-,19-/m0/s1
InChIKeyNWKLXPIQODTOBK-FHWLQOOXSA-N
MW430.51 g/mol
LogP1.92
Rot. Bonds7

About (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide

(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide (PubChem CID 101404105) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide
PubChem CID101404105
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](C2CCCCC2)N([C@@H](Cc2ccc([N+](=O)[O-])cc2)C(N)=O)C1=O
InChIInChI=1S/C22H30N4O5/c1-13(2)18-22(29)25(19(21(28)24-18)15-6-4-3-5-7-15)17(20(23)27)12-14-8-10-16(11-9-14)26(30)31/h8-11,13,15,17-19H,3-7,12H2,1-2H3,(H2,23,27)(H,24,28)/t17-,18-,19-/m0/s1
InChIKeyNWKLXPIQODTOBK-FHWLQOOXSA-N
XLogP1.92
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide
CID 101404106
[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
2-cyclopentyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 162656374
2-cyano-3-(4-nitrophenyl)propanamide
CID 23829421
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
3-methyl-4-(4-nitrophenyl)butanethioamide
CID 112717831
(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142660005
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 18402173
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide (CID 101404105) is (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide is CC(C)[C@@H]1NC(=O)[C@H](C2CCCCC2)N([C@@H](Cc2ccc([N+](=O)[O-])cc2)C(N)=O)C1=O.
What is the InChIKey of (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
The InChIKey is NWKLXPIQODTOBK-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-13(2)18-22(29)25(19(21(28)24-18)15-6-4-3-5-7-15)17(20(23)27)12-14-8-10-16(11-9-14)26(30)31/h8-11,13,15,17-19H,3-7,12H2,1-2H3,(H2,23,27)(H,24,28)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide has a molecular weight of 430.51 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 101404105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).