(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide

C23H32N5O4+ — CID 11912588

IUPAC(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
SMILESO=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H31N5O4/c29-20-18(7-4-10-25-20)26-21(30)19-15-27(22(31)17-8-11-24-12-9-17)13-14-28(19)23(32)16-5-2-1-3-6-16/h1-3,5-6,17-19,24H,4,7-15H2,(H,25,29)(H,26,30)/p+1/t18-,19-/m0/s1
InChIKeyOFAWAGOCZGQGNO-OALUTQOASA-O
MW442.54 g/mol
LogP-1.29
Rot. Bonds4

About (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide

(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide (PubChem CID 11912588) has the molecular formula C23H32N5O4+ and a molecular weight of 442.54 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
PubChem CID11912588
Molecular FormulaC23H32N5O4+
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
SMILESO=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H31N5O4/c29-20-18(7-4-10-25-20)26-21(30)19-15-27(22(31)17-8-11-24-12-9-17)13-14-28(19)23(32)16-5-2-1-3-6-16/h1-3,5-6,17-19,24H,4,7-15H2,(H,25,29)(H,26,30)/p+1/t18-,19-/m0/s1
InChIKeyOFAWAGOCZGQGNO-OALUTQOASA-O
XLogP-1.29
TPSA115.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 7682191
(2R)-4-benzoyl-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 162802444
1-benzoyl-N-(2-oxopiperidin-3-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 73139587
1-benzoyl-4-(morpholine-4-carbonyl)-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 73139967
(2S)-1-benzoyl-4-(morpholine-4-carbonyl)-N-[(3R)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 163173098
1-(4-methoxybenzoyl)-N-(2-oxopiperidin-3-yl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 73139083
(2S)-1,4-bis(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 9419644
(2R)-1-(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 7674390
(2S)-4-(cyclohexanecarbonyl)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyrazine-2-carbonyl)piperazine-2-carboxamide
CID 162809347
(2R)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)-N-[(3R)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 162897219
(2S)-1-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 163118923
4-(1-methylpyrrole-2-carbonyl)-N-(2-oxopiperidin-3-yl)-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 78524153

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide (CID 11912588) is (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide is O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is OFAWAGOCZGQGNO-OALUTQOASA-O. The full InChI is InChI=1S/C23H31N5O4/c29-20-18(7-4-10-25-20)26-21(30)19-15-27(22(31)17-8-11-24-12-9-17)13-14-28(19)23(32)16-5-2-1-3-6-16/h1-3,5-6,17-19,24H,4,7-15H2,(H,25,29)(H,26,30)/p+1/t18-,19-/m0/s1.
What are the key properties of (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 11912588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).