tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate

C35H40N4O4 — CID 21246577

IUPACtert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21
InChIInChI=1S/C35H40N4O4/c1-22(2)19-29(38-34(42)43-35(3,4)5)33(41)39-21-24(25-15-10-12-18-30(25)39)20-28-32(40)37-27-17-11-9-16-26(27)31(36-28)23-13-7-6-8-14-23/h6-18,22,24,28-29H,19-21H2,1-5H3,(H,37,40)(H,38,42)
InChIKeyHINFRIQBRDDRML-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.30
Rot. Bonds7

About tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate (PubChem CID 21246577) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate
PubChem CID21246577
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Nametert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21
InChIInChI=1S/C35H40N4O4/c1-22(2)19-29(38-34(42)43-35(3,4)5)33(41)39-21-24(25-15-10-12-18-30(25)39)20-28-32(40)37-27-17-11-9-16-26(27)31(36-28)23-13-7-6-8-14-23/h6-18,22,24,28-29H,19-21H2,1-5H3,(H,37,40)(H,38,42)
InChIKeyHINFRIQBRDDRML-UHFFFAOYSA-N
XLogP6.30
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate (CID 21246577) is tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate?
The InChIKey is HINFRIQBRDDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-22(2)19-29(38-34(42)43-35(3,4)5)33(41)39-21-24(25-15-10-12-18-30(25)39)20-28-32(40)37-27-17-11-9-16-26(27)31(36-28)23-13-7-6-8-14-23/h6-18,22,24,28-29H,19-21H2,1-5H3,(H,37,40)(H,38,42).
What are the key properties of tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate has a molecular weight of 580.73 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-oxo-1-[3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)methyl]-2,3-dihydroindol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 21246577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).