(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide

C40H58N4O5S — CID 58543247

IUPAC(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@@H](CCC2CCN(C(=O)CCC)CC2)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C40H58N4O5S/c1-2-9-38(46)44-26-24-32(25-27-44)16-21-35(29-50(48,49)28-33-12-7-4-8-13-33)40(47)43-36(22-17-30-10-5-3-6-11-30)37(45)23-18-31-14-19-34(20-15-31)39(41)42/h4,7-8,12-15,19-20,30,32,35-36H,2-3,5-6,9-11,16-18,21-29H2,1H3,(H3,41,42)(H,43,47)/t35-,36-/m0/s1
InChIKeyUKUVOYPGKIMIPA-ZPGRZCPFSA-N
MW706.99 g/mol
LogP6.37
Rot. Bonds19

About (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide

(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide (PubChem CID 58543247) has the molecular formula C40H58N4O5S and a molecular weight of 706.99 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide
PubChem CID58543247
Molecular FormulaC40H58N4O5S
Molecular Weight706.99 g/mol
Exact Mass706.41
IUPAC Name(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@@H](CCC2CCN(C(=O)CCC)CC2)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C40H58N4O5S/c1-2-9-38(46)44-26-24-32(25-27-44)16-21-35(29-50(48,49)28-33-12-7-4-8-13-33)40(47)43-36(22-17-30-10-5-3-6-11-30)37(45)23-18-31-14-19-34(20-15-31)39(41)42/h4,7-8,12-15,19-20,30,32,35-36H,2-3,5-6,9-11,16-18,21-29H2,1H3,(H3,41,42)(H,43,47)/t35-,36-/m0/s1
InChIKeyUKUVOYPGKIMIPA-ZPGRZCPFSA-N
XLogP6.37
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4R)-4-(benzylsulfonylmethyl)-5-[[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
CID 58543248
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
(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)-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
(4S)-7-[4-(1-aminoethenyl)phenyl]-4-[[(2R)-2-[(4-aminophenyl)methylsulfonylmethyl]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxoheptanoic acid
CID 162092536
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 58649509
(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
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide?
The IUPAC name of (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide (CID 58543247) is (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide.
What is the SMILES notation for (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide?
The canonical SMILES for (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide is [H]/N=C(\N)c1ccc(CCC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@@H](CCC2CCN(C(=O)CCC)CC2)CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide?
The InChIKey is UKUVOYPGKIMIPA-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H58N4O5S/c1-2-9-38(46)44-26-24-32(25-27-44)16-21-35(29-50(48,49)28-33-12-7-4-8-13-33)40(47)43-36(22-17-30-10-5-3-6-11-30)37(45)23-18-31-14-19-34(20-15-31)39(41)42/h4,7-8,12-15,19-20,30,32,35-36H,2-3,5-6,9-11,16-18,21-29H2,1H3,(H3,41,42)(H,43,47)/t35-,36-/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide?
(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide has a molecular weight of 706.99 g/mol, XLogP of 6.37, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide is sourced from PubChem (CID 58543247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).