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

C17H30N5O5S+ — CID 7682040

IUPAC(2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2CC[NH2+]CC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1
InChIInChI=1S/C17H29N5O5S/c1-28(26,27)21-9-10-22(17(25)12-4-7-18-8-5-12)14(11-21)16(24)20-13-3-2-6-19-15(13)23/h12-14,18H,2-11H2,1H3,(H,19,23)(H,20,24)/p+1/t13-,14+/m0/s1
InChIKeyHBROVKAIABNXPC-UONOGXRCSA-O
MW416.52 g/mol
LogP-3.17
Rot. Bonds4

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

(2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide (PubChem CID 7682040) has the molecular formula C17H30N5O5S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
PubChem CID7682040
Molecular FormulaC17H30N5O5S+
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2CC[NH2+]CC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1
InChIInChI=1S/C17H29N5O5S/c1-28(26,27)21-9-10-22(17(25)12-4-7-18-8-5-12)14(11-21)16(24)20-13-3-2-6-19-15(13)23/h12-14,18H,2-11H2,1H3,(H,19,23)(H,20,24)/p+1/t13-,14+/m0/s1
InChIKeyHBROVKAIABNXPC-UONOGXRCSA-O
XLogP-3.17
TPSA132.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 5-3.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide (CID 7682040) is (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide is CS(=O)(=O)N1CCN(C(=O)C2CC[NH2+]CC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1.
What is the InChIKey of (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is HBROVKAIABNXPC-UONOGXRCSA-O. The full InChI is InChI=1S/C17H29N5O5S/c1-28(26,27)21-9-10-22(17(25)12-4-7-18-8-5-12)14(11-21)16(24)20-13-3-2-6-19-15(13)23/h12-14,18H,2-11H2,1H3,(H,19,23)(H,20,24)/p+1/t13-,14+/m0/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 416.52 g/mol, XLogP of -3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7682040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).