(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide

C23H32N4O5 — CID 101404106

IUPAC(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C2CCCCC2)N([C@@H](Cc2ccc([N+](=O)[O-])cc2)C(N)=O)C1=O
InChIInChI=1S/C23H32N4O5/c1-14(2)12-18-23(30)26(20(22(29)25-18)16-6-4-3-5-7-16)19(21(24)28)13-15-8-10-17(11-9-15)27(31)32/h8-11,14,16,18-20H,3-7,12-13H2,1-2H3,(H2,24,28)(H,25,29)/t18-,19-,20-/m0/s1
InChIKeyHSSQOVHSCUFOMX-UFYCRDLUSA-N
MW444.53 g/mol
LogP2.31
Rot. Bonds8

About (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide

(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide (PubChem CID 101404106) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide
PubChem CID101404106
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C2CCCCC2)N([C@@H](Cc2ccc([N+](=O)[O-])cc2)C(N)=O)C1=O
InChIInChI=1S/C23H32N4O5/c1-14(2)12-18-23(30)26(20(22(29)25-18)16-6-4-3-5-7-16)19(21(24)28)13-15-8-10-17(11-9-15)27(31)32/h8-11,14,16,18-20H,3-7,12-13H2,1-2H3,(H2,24,28)(H,25,29)/t18-,19-,20-/m0/s1
InChIKeyHSSQOVHSCUFOMX-UFYCRDLUSA-N
XLogP2.31
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide (CID 101404106) is (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide is CC(C)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-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
The InChIKey is HSSQOVHSCUFOMX-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-14(2)12-18-23(30)26(20(22(29)25-18)16-6-4-3-5-7-16)19(21(24)28)13-15-8-10-17(11-9-15)27(31)32/h8-11,14,16,18-20H,3-7,12-13H2,1-2H3,(H2,24,28)(H,25,29)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide?
(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide has a molecular weight of 444.53 g/mol, XLogP of 2.31, 8 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-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 101404106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).