methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate

C21H30N4O6S — CID 7664036

IUPACmethyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C21H30N4O6S/c1-15(21(28)31-2)23-19(26)18-14-24(32(29,30)17-6-4-3-5-7-17)12-13-25(18)20(27)16-8-10-22-11-9-16/h3-7,15-16,18,22H,8-14H2,1-2H3,(H,23,26)/t15-,18-/m1/s1
InChIKeyOIGFRKSBAIDFOK-CRAIPNDOSA-N
MW466.56 g/mol
LogP-0.43
Rot. Bonds6

About methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 7664036) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID7664036
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Namemethyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C21H30N4O6S/c1-15(21(28)31-2)23-19(26)18-14-24(32(29,30)17-6-4-3-5-7-17)12-13-25(18)20(27)16-8-10-22-11-9-16/h3-7,15-16,18,22H,8-14H2,1-2H3,(H,23,26)/t15-,18-/m1/s1
InChIKeyOIGFRKSBAIDFOK-CRAIPNDOSA-N
XLogP-0.43
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 7664036) is methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1.
What is the InChIKey of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is OIGFRKSBAIDFOK-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-15(21(28)31-2)23-19(26)18-14-24(32(29,30)17-6-4-3-5-7-17)12-13-25(18)20(27)16-8-10-22-11-9-16/h3-7,15-16,18,22H,8-14H2,1-2H3,(H,23,26)/t15-,18-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 466.56 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7664036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).