(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one

C22H40N4O2 — CID 138685673

IUPAC(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one
SMILESCC(C)(C)C[C@@H]1NCCN([C@@H](CC2CC2)C(=O)N2CCC(CCN)CC2)C1=O
InChIInChI=1S/C22H40N4O2/c1-22(2,3)15-18-20(27)26(13-10-24-18)19(14-17-4-5-17)21(28)25-11-7-16(6-9-23)8-12-25/h16-19,24H,4-15,23H2,1-3H3/t18-,19-/m0/s1
InChIKeyYNZYRKWMIANSAH-OALUTQOASA-N
MW392.59 g/mol
LogP1.98
Rot. Bonds7

About (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one (PubChem CID 138685673) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one
PubChem CID138685673
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one
SMILESCC(C)(C)C[C@@H]1NCCN([C@@H](CC2CC2)C(=O)N2CCC(CCN)CC2)C1=O
InChIInChI=1S/C22H40N4O2/c1-22(2,3)15-18-20(27)26(13-10-24-18)19(14-17-4-5-17)21(28)25-11-7-16(6-9-23)8-12-25/h16-19,24H,4-15,23H2,1-3H3/t18-,19-/m0/s1
InChIKeyYNZYRKWMIANSAH-OALUTQOASA-N
XLogP1.98
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-cyclopropyl-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]propanoyl]piperidin-4-yl]acetamide
CID 174230355
2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
CID 138685413
2-[1-[(2S)-2-[(3S)-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-4,4-dimethylpentanoyl]piperidin-4-yl]acetamide
CID 138685324
2-[1-[(2S)-2-[(3S)-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685720
(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid
CID 166659422
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
2-[1-[4-methyl-2-[(3S)-2-oxo-3-propylpiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685539
propan-2-yl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate
CID 138749176
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685835
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one (CID 138685673) is (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one is CC(C)(C)C[C@@H]1NCCN([C@@H](CC2CC2)C(=O)N2CCC(CCN)CC2)C1=O.
What is the InChIKey of (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one?
The InChIKey is YNZYRKWMIANSAH-OALUTQOASA-N. The full InChI is InChI=1S/C22H40N4O2/c1-22(2,3)15-18-20(27)26(13-10-24-18)19(14-17-4-5-17)21(28)25-11-7-16(6-9-23)8-12-25/h16-19,24H,4-15,23H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one has a molecular weight of 392.59 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one is sourced from PubChem (CID 138685673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).