(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide

C22H39N5O4 — CID 129190934

IUPAC(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide
SMILESCC(C)CC1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](C)C(N)=O)C(=O)C2C)C1=O
InChIInChI=1S/C22H39N5O4/c1-13(2)11-17-21(30)27(8-7-24-17)18(12-14(3)4)22(31)26-10-9-25(15(5)19(23)28)20(29)16(26)6/h13-18,24H,7-12H2,1-6H3,(H2,23,28)/t15-,16?,17?,18-/m0/s1
InChIKeyAGSPLDKRVQDWSL-BFWZDYSYSA-N
MW437.59 g/mol
LogP0.18
Rot. Bonds8

About (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide

(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide (PubChem CID 129190934) has the molecular formula C22H39N5O4 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide
PubChem CID129190934
Molecular FormulaC22H39N5O4
Molecular Weight437.59 g/mol
Exact Mass437.30
IUPAC Name(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide
SMILESCC(C)CC1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](C)C(N)=O)C(=O)C2C)C1=O
InChIInChI=1S/C22H39N5O4/c1-13(2)11-17-21(30)27(8-7-24-17)18(12-14(3)4)22(31)26-10-9-25(15(5)19(23)28)20(29)16(26)6/h13-18,24H,7-12H2,1-6H3,(H2,23,28)/t15-,16?,17?,18-/m0/s1
InChIKeyAGSPLDKRVQDWSL-BFWZDYSYSA-N
XLogP0.18
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide (CID 129190934) is (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide is CC(C)CC1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](C)C(N)=O)C(=O)C2C)C1=O.
What is the InChIKey of (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide?
The InChIKey is AGSPLDKRVQDWSL-BFWZDYSYSA-N. The full InChI is InChI=1S/C22H39N5O4/c1-13(2)11-17-21(30)27(8-7-24-17)18(12-14(3)4)22(31)26-10-9-25(15(5)19(23)28)20(29)16(26)6/h13-18,24H,7-12H2,1-6H3,(H2,23,28)/t15-,16?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide?
(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide has a molecular weight of 437.59 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]propanamide is sourced from PubChem (CID 129190934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).