(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide

C21H29N5O4 — CID 7682191

IUPAC(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)c2ccccc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1
InChIInChI=1S/C21H29N5O4/c1-14(2)23-21(30)25-11-12-26(20(29)15-7-4-3-5-8-15)17(13-25)19(28)24-16-9-6-10-22-18(16)27/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)/t16-,17-/m0/s1
InChIKeyKXAZJZGTQXOAOE-IRXDYDNUSA-N
MW415.49 g/mol
LogP0.33
Rot. Bonds4

About (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide

(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide (PubChem CID 7682191) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
PubChem CID7682191
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)c2ccccc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1
InChIInChI=1S/C21H29N5O4/c1-14(2)23-21(30)25-11-12-26(20(29)15-7-4-3-5-8-15)17(13-25)19(28)24-16-9-6-10-22-18(16)27/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)/t16-,17-/m0/s1
InChIKeyKXAZJZGTQXOAOE-IRXDYDNUSA-N
XLogP0.33
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide (CID 7682191) is (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide is CC(C)NC(=O)N1CCN(C(=O)c2ccccc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1.
What is the InChIKey of (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
The InChIKey is KXAZJZGTQXOAOE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-14(2)23-21(30)25-11-12-26(20(29)15-7-4-3-5-8-15)17(13-25)19(28)24-16-9-6-10-22-18(16)27/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)/t16-,17-/m0/s1.
What are the key properties of (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide has a molecular weight of 415.49 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 7682191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).