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

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

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 7164924
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
CID 45361720
(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide
CID 11887590
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
piperidin-4-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266637
(3S)-N-[(2R)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97263010
(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40961230
methyl (2S)-2-[[(2R)-4-acetyl-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164885
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 44717027
4-(benzenesulfonyl)-N-methyl-1-propan-2-ylpiperazine-2-carboxamide
CID 175656886
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417

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).