benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate

C39H40N4O6S — CID 59749374

IUPACbenzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1cccc(OC[C@H](Cc2ccc(OC3CCN(C(=O)OCc4ccccc4)CC3)cc2)NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C39H40N4O6S/c40-38(41)32-11-6-12-36(24-32)47-27-33(42-50(45,46)37-18-15-30-9-4-5-10-31(30)25-37)23-28-13-16-34(17-14-28)49-35-19-21-43(22-20-35)39(44)48-26-29-7-2-1-3-8-29/h1-18,24-25,33,35,42H,19-23,26-27H2,(H3,40,41)/t33-/m0/s1
InChIKeyTUXFVXIWERSJFU-XIFFEERXSA-N
MW692.84 g/mol
LogP6.27
Rot. Bonds13

About benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate

benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate (PubChem CID 59749374) has the molecular formula C39H40N4O6S and a molecular weight of 692.84 g/mol. Its IUPAC name is benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate
PubChem CID59749374
Molecular FormulaC39H40N4O6S
Molecular Weight692.84 g/mol
Exact Mass692.27
IUPAC Namebenzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1cccc(OC[C@H](Cc2ccc(OC3CCN(C(=O)OCc4ccccc4)CC3)cc2)NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C39H40N4O6S/c40-38(41)32-11-6-12-36(24-32)47-27-33(42-50(45,46)37-18-15-30-9-4-5-10-31(30)25-37)23-28-13-16-34(17-14-28)49-35-19-21-43(22-20-35)39(44)48-26-29-7-2-1-3-8-29/h1-18,24-25,33,35,42H,19-23,26-27H2,(H3,40,41)/t33-/m0/s1
InChIKeyTUXFVXIWERSJFU-XIFFEERXSA-N
XLogP6.27
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 56.27
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 benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate
CID 68834355
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide
CID 59749372
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid
CID 87592024
benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride
CID 70081087
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate (CID 59749374) is benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate is [H]/N=C(\N)c1cccc(OC[C@H](Cc2ccc(OC3CCN(C(=O)OCc4ccccc4)CC3)cc2)NS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is TUXFVXIWERSJFU-XIFFEERXSA-N. The full InChI is InChI=1S/C39H40N4O6S/c40-38(41)32-11-6-12-36(24-32)47-27-33(42-50(45,46)37-18-15-30-9-4-5-10-31(30)25-37)23-28-13-16-34(17-14-28)49-35-19-21-43(22-20-35)39(44)48-26-29-7-2-1-3-8-29/h1-18,24-25,33,35,42H,19-23,26-27H2,(H3,40,41)/t33-/m0/s1.
What are the key properties of benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate?
benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 692.84 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 59749374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).