tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C35H41N5O7 — CID 135765481

IUPACtert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(=O)c1cccc(C(=O)NCCNC(=O)c2ccc(-c3ccccc3N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C35H41N5O7/c1-22(41)25-11-10-12-26(21-25)30(43)37-20-19-36-29(42)24-17-15-23(16-18-24)27-13-8-9-14-28(27)38-31(39-32(44)46-34(2,3)4)40-33(45)47-35(5,6)7/h8-18,21H,19-20H2,1-7H3,(H,36,42)(H,37,43)(H2,38,39,40,44,45)
InChIKeyOMKFMYLWZDVMBK-UHFFFAOYSA-N
MW643.74 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 135765481) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID135765481
Molecular FormulaC35H41N5O7
Molecular Weight643.74 g/mol
Exact Mass643.30
IUPAC Nametert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(=O)c1cccc(C(=O)NCCNC(=O)c2ccc(-c3ccccc3N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C35H41N5O7/c1-22(41)25-11-10-12-26(21-25)30(43)37-20-19-36-29(42)24-17-15-23(16-18-24)27-13-8-9-14-28(27)38-31(39-32(44)46-34(2,3)4)40-33(45)47-35(5,6)7/h8-18,21H,19-20H2,1-7H3,(H,36,42)(H,37,43)(H2,38,39,40,44,45)
InChIKeyOMKFMYLWZDVMBK-UHFFFAOYSA-N
XLogP5.75
TPSA164.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.75
H-Bond Donors ≤ 54
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'}

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Related Compounds

tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
tert-butyl N-[2-[(10-methylidene-9-oxoanthracene-2-carbonyl)amino]ethyl]carbamate
CID 91508010
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate
CID 137072408
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 135765481) is tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(=O)c1cccc(C(=O)NCCNC(=O)c2ccc(-c3ccccc3N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is OMKFMYLWZDVMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-22(41)25-11-10-12-26(21-25)30(43)37-20-19-36-29(42)24-17-15-23(16-18-24)27-13-8-9-14-28(27)38-31(39-32(44)46-34(2,3)4)40-33(45)47-35(5,6)7/h8-18,21H,19-20H2,1-7H3,(H,36,42)(H,37,43)(H2,38,39,40,44,45).
What are the key properties of tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 643.74 g/mol, XLogP of 5.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135765481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).