(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide

C22H40N6O4 — CID 7164976

IUPAC(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1
InChIInChI=1S/C22H40N6O4/c1-14(2)24-21(31)27-10-11-28(22(32)25-15(3)4)18(13-27)20(30)26-17(19(23)29)12-16-8-6-5-7-9-16/h14-18H,5-13H2,1-4H3,(H2,23,29)(H,24,31)(H,25,32)(H,26,30)/t17-,18+/m0/s1
InChIKeyWLSLVJBXTWTVND-ZWKOTPCHSA-N
MW452.60 g/mol
LogP1.15
Rot. Bonds7

About (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide

(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide (PubChem CID 7164976) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
PubChem CID7164976
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Name(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1
InChIInChI=1S/C22H40N6O4/c1-14(2)24-21(31)27-10-11-28(22(32)25-15(3)4)18(13-27)20(30)26-17(19(23)29)12-16-8-6-5-7-9-16/h14-18H,5-13H2,1-4H3,(H2,23,29)(H,24,31)(H,25,32)(H,26,30)/t17-,18+/m0/s1
InChIKeyWLSLVJBXTWTVND-ZWKOTPCHSA-N
XLogP1.15
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide?
The IUPAC name of (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide (CID 7164976) is (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide.
What is the SMILES notation for (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide?
The canonical SMILES for (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide is CC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1.
What is the InChIKey of (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide?
The InChIKey is WLSLVJBXTWTVND-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H40N6O4/c1-14(2)24-21(31)27-10-11-28(22(32)25-15(3)4)18(13-27)20(30)26-17(19(23)29)12-16-8-6-5-7-9-16/h14-18H,5-13H2,1-4H3,(H2,23,29)(H,24,31)(H,25,32)(H,26,30)/t17-,18+/m0/s1.
What are the key properties of (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide?
(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide has a molecular weight of 452.60 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide is sourced from PubChem (CID 7164976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).