(2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide

C24H42N6O5 — CID 86302292

IUPAC(2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide
SMILESCCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H42N6O5/c1-5-6-7-19(29-11-10-27-17(23(29)34)14-15(2)3)24(35)28-12-13-30(22(33)16(28)4)18(21(26)32)8-9-20(25)31/h15-19,27H,5-14H2,1-4H3,(H2,25,31)(H2,26,32)/t16-,17-,18-,19-/m0/s1
InChIKeyWRTHYDNQBKGXRB-VJANTYMQSA-N
MW494.64 g/mol
LogP-0.43
Rot. Bonds12

About (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide

(2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide (PubChem CID 86302292) has the molecular formula C24H42N6O5 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide
PubChem CID86302292
Molecular FormulaC24H42N6O5
Molecular Weight494.64 g/mol
Exact Mass494.32
IUPAC Name(2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide
SMILESCCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H42N6O5/c1-5-6-7-19(29-11-10-27-17(23(29)34)14-15(2)3)24(35)28-12-13-30(22(33)16(28)4)18(21(26)32)8-9-20(25)31/h15-19,27H,5-14H2,1-4H3,(H2,25,31)(H2,26,32)/t16-,17-,18-,19-/m0/s1
InChIKeyWRTHYDNQBKGXRB-VJANTYMQSA-N
XLogP-0.43
TPSA159.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide?
The IUPAC name of (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide (CID 86302292) is (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide?
The canonical SMILES for (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide is CCCC[C@@H](C(=O)N1CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]1C)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide?
The InChIKey is WRTHYDNQBKGXRB-VJANTYMQSA-N. The full InChI is InChI=1S/C24H42N6O5/c1-5-6-7-19(29-11-10-27-17(23(29)34)14-15(2)3)24(35)28-12-13-30(22(33)16(28)4)18(21(26)32)8-9-20(25)31/h15-19,27H,5-14H2,1-4H3,(H2,25,31)(H2,26,32)/t16-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide?
(2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide has a molecular weight of 494.64 g/mol, XLogP of -0.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-methyl-4-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]-2-oxopiperazin-1-yl]pentanediamide is sourced from PubChem (CID 86302292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).