methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate

C29H33N3O8 — CID 159848285

IUPACmethyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3cc(CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc3o2)c1
InChIInChI=1S/C29H33N3O8/c1-28(2,3)39-26(35)31-23(32-27(36)40-29(4,5)6)14-17-11-12-21-19(13-17)16-22(38-21)24(33)30-20-10-8-9-18(15-20)25(34)37-7/h8-13,15-16H,14H2,1-7H3,(H,30,33)(H,31,32,35,36)
InChIKeyNPPBTVLXMFMTON-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.87
Rot. Bonds5

About methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate

methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 159848285) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID159848285
Molecular FormulaC29H33N3O8
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Namemethyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3cc(CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc3o2)c1
InChIInChI=1S/C29H33N3O8/c1-28(2,3)39-26(35)31-23(32-27(36)40-29(4,5)6)14-17-11-12-21-19(13-17)16-22(38-21)24(33)30-20-10-8-9-18(15-20)25(34)37-7/h8-13,15-16H,14H2,1-7H3,(H,30,33)(H,31,32,35,36)
InChIKeyNPPBTVLXMFMTON-UHFFFAOYSA-N
XLogP5.87
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
CID 168792487
methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
CID 168792225
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate
CID 10281537
N-(3-bromophenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 51432230
methyl 3-[(5-chlorofuran-2-carbonyl)amino]benzoate
CID 34059859
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22775944
methyl 3-[(4-methylfuran-2-carbonyl)amino]benzoate
CID 110861662
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate (CID 159848285) is methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc3cc(CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc3o2)c1.
What is the InChIKey of methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is NPPBTVLXMFMTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-28(2,3)39-26(35)31-23(32-27(36)40-29(4,5)6)14-17-11-12-21-19(13-17)16-22(38-21)24(33)30-20-10-8-9-18(15-20)25(34)37-7/h8-13,15-16H,14H2,1-7H3,(H,30,33)(H,31,32,35,36).
What are the key properties of methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate?
methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 551.60 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 159848285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).