methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate

C27H40N4O6S — CID 45361720

IUPACmethyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H40N4O6S/c1-37-27(34)23(18-20-8-4-2-5-9-20)29-25(32)24-19-30(26(33)21-12-14-28-15-13-21)16-17-31(24)38(35,36)22-10-6-3-7-11-22/h3,6-7,10-11,20-21,23-24,28H,2,4-5,8-9,12-19H2,1H3,(H,29,32)/t23-,24+/m0/s1
InChIKeyCXPUCRNBXGDMDM-BJKOFHAPSA-N
MW548.71 g/mol
LogP1.52
Rot. Bonds8

About methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate

methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate (PubChem CID 45361720) has the molecular formula C27H40N4O6S and a molecular weight of 548.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
PubChem CID45361720
Molecular FormulaC27H40N4O6S
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Namemethyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H40N4O6S/c1-37-27(34)23(18-20-8-4-2-5-9-20)29-25(32)24-19-30(26(33)21-12-14-28-15-13-21)16-17-31(24)38(35,36)22-10-6-3-7-11-22/h3,6-7,10-11,20-21,23-24,28H,2,4-5,8-9,12-19H2,1H3,(H,29,32)/t23-,24+/m0/s1
InChIKeyCXPUCRNBXGDMDM-BJKOFHAPSA-N
XLogP1.52
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate with MolForge

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Related Compounds

methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 163161043
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 7164924
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417
methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 78449005
methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162805669
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 7664036
4-(cyclohexanecarbonyl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 10550304
(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide
CID 11887590
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455363

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate (CID 45361720) is methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
The InChIKey is CXPUCRNBXGDMDM-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H40N4O6S/c1-37-27(34)23(18-20-8-4-2-5-9-20)29-25(32)24-19-30(26(33)21-12-14-28-15-13-21)16-17-31(24)38(35,36)22-10-6-3-7-11-22/h3,6-7,10-11,20-21,23-24,28H,2,4-5,8-9,12-19H2,1H3,(H,29,32)/t23-,24+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate has a molecular weight of 548.71 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 45361720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).