tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

C27H33N3O5 — CID 21201717

IUPACtert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CN(C(=O)C(C)C)c2ccccc21
InChIInChI=1S/C27H33N3O5/c1-17(2)24(32)29-15-20(28-26(34)35-27(4,5)6)25(33)30(22-14-10-9-13-21(22)29)16-23(31)19-12-8-7-11-18(19)3/h7-14,17,20H,15-16H2,1-6H3,(H,28,34)
InChIKeySEZWGCSYASGCCM-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 21201717) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
PubChem CID21201717
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CN(C(=O)C(C)C)c2ccccc21
InChIInChI=1S/C27H33N3O5/c1-17(2)24(32)29-15-20(28-26(34)35-27(4,5)6)25(33)30(22-14-10-9-13-21(22)29)16-23(31)19-12-8-7-11-18(19)3/h7-14,17,20H,15-16H2,1-6H3,(H,28,34)
InChIKeySEZWGCSYASGCCM-UHFFFAOYSA-N
XLogP4.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (CID 21201717) is tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CN(C(=O)C(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is SEZWGCSYASGCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-17(2)24(32)29-15-20(28-26(34)35-27(4,5)6)25(33)30(22-14-10-9-13-21(22)29)16-23(31)19-12-8-7-11-18(19)3/h7-14,17,20H,15-16H2,1-6H3,(H,28,34).
What are the key properties of tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21201717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).