pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate

C28H33F3N4O5 — CID 123949079

IUPACpentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate
SMILESCCC(CC)OC(=O)NC1(C(=O)N[C@@H]2CN(Cc3ccc(OC(F)(F)F)cc3)c3ccccc3N(C)C2=O)CC1
InChIInChI=1S/C28H33F3N4O5/c1-4-19(5-2)39-26(38)33-27(14-15-27)25(37)32-21-17-35(23-9-7-6-8-22(23)34(3)24(21)36)16-18-10-12-20(13-11-18)40-28(29,30)31/h6-13,19,21H,4-5,14-17H2,1-3H3,(H,32,37)(H,33,38)/t21-/m1/s1
InChIKeyLHBHGWWBHYJHOD-OAQYLSRUSA-N
MW562.59 g/mol
LogP4.50
Rot. Bonds9

About pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate

pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate (PubChem CID 123949079) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namepentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate
PubChem CID123949079
Molecular FormulaC28H33F3N4O5
Molecular Weight562.59 g/mol
Exact Mass562.24
IUPAC Namepentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate
SMILESCCC(CC)OC(=O)NC1(C(=O)N[C@@H]2CN(Cc3ccc(OC(F)(F)F)cc3)c3ccccc3N(C)C2=O)CC1
InChIInChI=1S/C28H33F3N4O5/c1-4-19(5-2)39-26(38)33-27(14-15-27)25(37)32-21-17-35(23-9-7-6-8-22(23)34(3)24(21)36)16-18-10-12-20(13-11-18)40-28(29,30)31/h6-13,19,21H,4-5,14-17H2,1-3H3,(H,32,37)(H,33,38)/t21-/m1/s1
InChIKeyLHBHGWWBHYJHOD-OAQYLSRUSA-N
XLogP4.50
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate?
The IUPAC name of pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate (CID 123949079) is pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate is CCC(CC)OC(=O)NC1(C(=O)N[C@@H]2CN(Cc3ccc(OC(F)(F)F)cc3)c3ccccc3N(C)C2=O)CC1.
What is the InChIKey of pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate?
The InChIKey is LHBHGWWBHYJHOD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33F3N4O5/c1-4-19(5-2)39-26(38)33-27(14-15-27)25(37)32-21-17-35(23-9-7-6-8-22(23)34(3)24(21)36)16-18-10-12-20(13-11-18)40-28(29,30)31/h6-13,19,21H,4-5,14-17H2,1-3H3,(H,32,37)(H,33,38)/t21-/m1/s1.
What are the key properties of pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate?
pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate has a molecular weight of 562.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 123949079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).