tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate

C36H44N4O6S — CID 21201742

IUPACtert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
SMILESCc1ccc2c(c1)N(CC(=O)c1cc(C)sc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)OC(C)(C)C)c1)CN2C(=O)CC(C)(C)C
InChIInChI=1S/C36H44N4O6S/c1-21-13-14-28-29(15-21)40(20-30(41)26-16-22(2)47-23(26)3)32(43)27(19-39(28)31(42)18-35(4,5)6)38-34(45)37-25-12-10-11-24(17-25)33(44)46-36(7,8)9/h10-17,27H,18-20H2,1-9H3,(H2,37,38,45)
InChIKeyCNOLEONBCIXOFR-UHFFFAOYSA-N
MW660.84 g/mol
LogP6.82
Rot. Bonds7

About tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate

tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (PubChem CID 21201742) has the molecular formula C36H44N4O6S and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
PubChem CID21201742
Molecular FormulaC36H44N4O6S
Molecular Weight660.84 g/mol
Exact Mass660.30
IUPAC Nametert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
SMILESCc1ccc2c(c1)N(CC(=O)c1cc(C)sc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)OC(C)(C)C)c1)CN2C(=O)CC(C)(C)C
InChIInChI=1S/C36H44N4O6S/c1-21-13-14-28-29(15-21)40(20-30(41)26-16-22(2)47-23(26)3)32(43)27(19-39(28)31(42)18-35(4,5)6)38-34(45)37-25-12-10-11-24(17-25)33(44)46-36(7,8)9/h10-17,27H,18-20H2,1-9H3,(H2,37,38,45)
InChIKeyCNOLEONBCIXOFR-UHFFFAOYSA-N
XLogP6.82
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The IUPAC name of tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (CID 21201742) is tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is Cc1ccc2c(c1)N(CC(=O)c1cc(C)sc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)OC(C)(C)C)c1)CN2C(=O)CC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
The InChIKey is CNOLEONBCIXOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O6S/c1-21-13-14-28-29(15-21)40(20-30(41)26-16-22(2)47-23(26)3)32(43)27(19-39(28)31(42)18-35(4,5)6)38-34(45)37-25-12-10-11-24(17-25)33(44)46-36(7,8)9/h10-17,27H,18-20H2,1-9H3,(H2,37,38,45).
What are the key properties of tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate?
tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate has a molecular weight of 660.84 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 21201742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).