ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate

C33H46N4O7 — CID 59049369

IUPACditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate
SMILESCc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C33H46N4O7/c1-21-18-22-19-23(13-14-25(22)42-21)34-28(27(30(40)43-32(2,3)4)31(41)44-33(5,6)7)35-24-12-8-9-17-37(29(24)39)20-26(38)36-15-10-11-16-36/h13-14,18-19,24,34-35H,8-12,15-17,20H2,1-7H3/t24-/m0/s1
InChIKeyXKGIPJXQKNGWFD-DEOSSOPVSA-N
MW610.75 g/mol
LogP4.64
Rot. Bonds8

About ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate

ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate (PubChem CID 59049369) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate
PubChem CID59049369
Molecular FormulaC33H46N4O7
Molecular Weight610.75 g/mol
Exact Mass610.34
IUPAC Nameditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate
SMILESCc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C33H46N4O7/c1-21-18-22-19-23(13-14-25(22)42-21)34-28(27(30(40)43-32(2,3)4)31(41)44-33(5,6)7)35-24-12-8-9-17-37(29(24)39)20-26(38)36-15-10-11-16-36/h13-14,18-19,24,34-35H,8-12,15-17,20H2,1-7H3/t24-/m0/s1
InChIKeyXKGIPJXQKNGWFD-DEOSSOPVSA-N
XLogP4.64
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate?
The IUPAC name of ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate (CID 59049369) is ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate is Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2o1.
What is the InChIKey of ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate?
The InChIKey is XKGIPJXQKNGWFD-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-21-18-22-19-23(13-14-25(22)42-21)34-28(27(30(40)43-32(2,3)4)31(41)44-33(5,6)7)35-24-12-8-9-17-37(29(24)39)20-26(38)36-15-10-11-16-36/h13-14,18-19,24,34-35H,8-12,15-17,20H2,1-7H3/t24-/m0/s1.
What are the key properties of ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate?
ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate has a molecular weight of 610.75 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 59049369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).