benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

C31H35N5O6S — CID 173179844

IUPACbenzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)CC2=CCCNC2NS(=O)(=O)CC2=CC=C(C)CC2=O)cc1
InChIInChI=1S/C31H35N5O6S/c1-21-9-12-26(27(37)16-21)20-43(40,41)36-30-25(8-5-15-33-30)17-28(38)34-18-22-10-13-24(14-11-22)29(32)35-31(39)42-19-23-6-3-2-4-7-23/h2-4,6-14,30,33,36H,5,15-20H2,1H3,(H,34,38)(H2,32,35,39)
InChIKeySKELEVWSWGZEHT-UHFFFAOYSA-N
MW605.72 g/mol
LogP2.96
Rot. Bonds11

About benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173179844) has the molecular formula C31H35N5O6S and a molecular weight of 605.72 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
PubChem CID173179844
Molecular FormulaC31H35N5O6S
Molecular Weight605.72 g/mol
Exact Mass605.23
IUPAC Namebenzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)CC2=CCCNC2NS(=O)(=O)CC2=CC=C(C)CC2=O)cc1
InChIInChI=1S/C31H35N5O6S/c1-21-9-12-26(27(37)16-21)20-43(40,41)36-30-25(8-5-15-33-30)17-28(38)34-18-22-10-13-24(14-11-22)29(32)35-31(39)42-19-23-6-3-2-4-7-23/h2-4,6-14,30,33,36H,5,15-20H2,1H3,(H,34,38)(H2,32,35,39)
InChIKeySKELEVWSWGZEHT-UHFFFAOYSA-N
XLogP2.96
TPSA166.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.72
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140516934
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274
ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
CID 173056770
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate
CID 173316910
[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
CID 175306349
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 153286812

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 173179844) is benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)CC2=CCCNC2NS(=O)(=O)CC2=CC=C(C)CC2=O)cc1.
What is the InChIKey of benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is SKELEVWSWGZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O6S/c1-21-9-12-26(27(37)16-21)20-43(40,41)36-30-25(8-5-15-33-30)17-28(38)34-18-22-10-13-24(14-11-22)29(32)35-31(39)42-19-23-6-3-2-4-7-23/h2-4,6-14,30,33,36H,5,15-20H2,1H3,(H,34,38)(H2,32,35,39).
What are the key properties of benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 605.72 g/mol, XLogP of 2.96, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173179844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).