methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate

C39H56N4O6S — CID 58543248

IUPACmethyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@@H](CCCC2CCN(C(=O)OC)CC2)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C39H56N4O6S/c1-49-39(46)43-25-23-30(24-26-43)13-8-14-34(28-50(47,48)27-32-11-6-3-7-12-32)38(45)42-35(21-17-29-9-4-2-5-10-29)36(44)22-18-31-15-19-33(20-16-31)37(40)41/h3,6-7,11-12,15-16,19-20,29-30,34-35H,2,4-5,8-10,13-14,17-18,21-28H2,1H3,(H3,40,41)(H,42,45)/t34-,35-/m0/s1
InChIKeyIACVAUYMDZWJGB-PXLJZGITSA-N
MW708.97 g/mol
LogP6.20
Rot. Bonds18

About methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate

methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate (PubChem CID 58543248) has the molecular formula C39H56N4O6S and a molecular weight of 708.97 g/mol. Its IUPAC name is methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
PubChem CID58543248
Molecular FormulaC39H56N4O6S
Molecular Weight708.97 g/mol
Exact Mass708.39
IUPAC Namemethyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@@H](CCCC2CCN(C(=O)OC)CC2)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C39H56N4O6S/c1-49-39(46)43-25-23-30(24-26-43)13-8-14-34(28-50(47,48)27-32-11-6-3-7-12-32)38(45)42-35(21-17-29-9-4-2-5-10-29)36(44)22-18-31-15-19-33(20-16-31)37(40)41/h3,6-7,11-12,15-16,19-20,29-30,34-35H,2,4-5,8-10,13-14,17-18,21-28H2,1H3,(H3,40,41)(H,42,45)/t34-,35-/m0/s1
InChIKeyIACVAUYMDZWJGB-PXLJZGITSA-N
XLogP6.20
TPSA159.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide
CID 58543247
(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid
CID 161370677
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 161252116
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
CID 58193340
N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide
CID 58668809
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide
CID 91663788
(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid
CID 58543267
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 90814678

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate (CID 58543248) is methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate is [H]/N=C(\N)c1ccc(CCC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@@H](CCCC2CCN(C(=O)OC)CC2)CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate?
The InChIKey is IACVAUYMDZWJGB-PXLJZGITSA-N. The full InChI is InChI=1S/C39H56N4O6S/c1-49-39(46)43-25-23-30(24-26-43)13-8-14-34(28-50(47,48)27-32-11-6-3-7-12-32)38(45)42-35(21-17-29-9-4-2-5-10-29)36(44)22-18-31-15-19-33(20-16-31)37(40)41/h3,6-7,11-12,15-16,19-20,29-30,34-35H,2,4-5,8-10,13-14,17-18,21-28H2,1H3,(H3,40,41)(H,42,45)/t34-,35-/m0/s1.
What are the key properties of methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate?
methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate has a molecular weight of 708.97 g/mol, XLogP of 6.20, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate is sourced from PubChem (CID 58543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).