tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate

C27H31Cl2N5O4 — CID 58986311

IUPACtert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)C2C3CC3CN2c2ccccc2)cc1Cl
InChIInChI=1S/C27H31Cl2N5O4/c1-15(35)31-22-20(28)10-16(11-21(22)29)13-30-25(33-26(37)38-27(2,3)4)32-24(36)23-19-12-17(19)14-34(23)18-8-6-5-7-9-18/h5-11,17,19,23H,12-14H2,1-4H3,(H,31,35)(H2,30,32,33,36,37)
InChIKeyZMTAYAAHMMNTFF-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate

tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate (PubChem CID 58986311) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate
PubChem CID58986311
Molecular FormulaC27H31Cl2N5O4
Molecular Weight560.48 g/mol
Exact Mass559.18
IUPAC Nametert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)C2C3CC3CN2c2ccccc2)cc1Cl
InChIInChI=1S/C27H31Cl2N5O4/c1-15(35)31-22-20(28)10-16(11-21(22)29)13-30-25(33-26(37)38-27(2,3)4)32-24(36)23-19-12-17(19)14-34(23)18-8-6-5-7-9-18/h5-11,17,19,23H,12-14H2,1-4H3,(H,31,35)(H2,30,32,33,36,37)
InChIKeyZMTAYAAHMMNTFF-UHFFFAOYSA-N
XLogP4.97
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.97
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

tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90767390
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340961
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
tert-butyl N-[N'-[[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340945
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate (CID 58986311) is tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate is CC(=O)Nc1c(Cl)cc(C/N=C(\NC(=O)OC(C)(C)C)NC(=O)C2C3CC3CN2c2ccccc2)cc1Cl.
What is the InChIKey of tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate?
The InChIKey is ZMTAYAAHMMNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-15(35)31-22-20(28)10-16(11-21(22)29)13-30-25(33-26(37)38-27(2,3)4)32-24(36)23-19-12-17(19)14-34(23)18-8-6-5-7-9-18/h5-11,17,19,23H,12-14H2,1-4H3,(H,31,35)(H2,30,32,33,36,37).
What are the key properties of tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate?
tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate has a molecular weight of 560.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]-N-(3-phenyl-3-azabicyclo[3.1.0]hexane-2-carbonyl)carbamimidoyl]carbamate is sourced from PubChem (CID 58986311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).