methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate

C26H38N4O5S — CID 163161043

IUPACmethyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1
InChIInChI=1S/C26H38N4O5S/c1-35-26(34)20(16-18-6-3-2-4-7-18)28-23(31)21-17-29(24(32)19-9-11-27-12-10-19)13-14-30(21)25(33)22-8-5-15-36-22/h5,8,15,18-21,27H,2-4,6-7,9-14,16-17H2,1H3,(H,28,31)/t20-,21-/m0/s1
InChIKeyQZOZMWWRCZHFCQ-SFTDATJTSA-N
MW518.68 g/mol
LogP2.03
Rot. Bonds7

About methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate

methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 163161043) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID163161043
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Namemethyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1
InChIInChI=1S/C26H38N4O5S/c1-35-26(34)20(16-18-6-3-2-4-7-18)28-23(31)21-17-29(24(32)19-9-11-27-12-10-19)13-14-30(21)25(33)22-8-5-15-36-22/h5,8,15,18-21,27H,2-4,6-7,9-14,16-17H2,1H3,(H,28,31)/t20-,21-/m0/s1
InChIKeyQZOZMWWRCZHFCQ-SFTDATJTSA-N
XLogP2.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
CID 7164917
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
CID 45361720
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417
methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162804532
methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162912680
methyl (2S)-2-[[(2R)-4-acetyl-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164885
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165019
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 7164924
(3-methylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119576927
N-(2-amino-1-cyclohexylethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119589432
N-piperidin-4-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119386471

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 163161043) is methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is QZOZMWWRCZHFCQ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-35-26(34)20(16-18-6-3-2-4-7-18)28-23(31)21-17-29(24(32)19-9-11-27-12-10-19)13-14-30(21)25(33)22-8-5-15-36-22/h5,8,15,18-21,27H,2-4,6-7,9-14,16-17H2,1H3,(H,28,31)/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 518.68 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 163161043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).