tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H38ClN5O8S — CID 87933764

IUPACtert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(OCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38ClN5O8S/c1-27(2,3)41-25(36)32-24(30)34(26(37)42-28(4,5)6)40-15-14-31-23(35)17-20-16-21(12-13-22(20)29)33-43(38,39)18-19-10-8-7-9-11-19/h7-13,16,33H,14-15,17-18H2,1-6H3,(H,31,35)(H2,30,32,36)
InChIKeyVVSDEROPWVQZAF-UHFFFAOYSA-N
MW640.16 g/mol
LogP4.36
Rot. Bonds10

About tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 87933764) has the molecular formula C28H38ClN5O8S and a molecular weight of 640.16 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID87933764
Molecular FormulaC28H38ClN5O8S
Molecular Weight640.16 g/mol
Exact Mass639.21
IUPAC Nametert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(OCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38ClN5O8S/c1-27(2,3)41-25(36)32-24(30)34(26(37)42-28(4,5)6)40-15-14-31-23(35)17-20-16-21(12-13-22(20)29)33-43(38,39)18-19-10-8-7-9-11-19/h7-13,16,33H,14-15,17-18H2,1-6H3,(H,31,35)(H2,30,32,36)
InChIKeyVVSDEROPWVQZAF-UHFFFAOYSA-N
XLogP4.36
TPSA178.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.16
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
CID 159417417
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 158159915
N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide
CID 142133817
CID 158961774
CID 158961774
tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 54452731
N-(3-bromo-4-methylphenyl)-1-phenylmethanesulfonamide
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tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
ethyl 2-chloro-5-[(3-chlorophenyl)methylsulfonylamino]benzoate
CID 46770198
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 67890632
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
5-(benzylsulfonylamino)-N,N,2-trimethylbenzenesulfonamide
CID 8513731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 87933764) is tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(OCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VVSDEROPWVQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O8S/c1-27(2,3)41-25(36)32-24(30)34(26(37)42-28(4,5)6)40-15-14-31-23(35)17-20-16-21(12-13-22(20)29)33-43(38,39)18-19-10-8-7-9-11-19/h7-13,16,33H,14-15,17-18H2,1-6H3,(H,31,35)(H2,30,32,36).
What are the key properties of tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 640.16 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 87933764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).