[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

C32H29ClF3N5O5 — CID 44572422

IUPAC[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
SMILESCN(C)C(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1
InChIKeyXBVUQVTXEGEKML-BPWUHNBSSA-N
MW656.06 g/mol
LogP4.92
Rot. Bonds9

About [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 44572422) has the molecular formula C32H29ClF3N5O5 and a molecular weight of 656.06 g/mol. Its IUPAC name is [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
PubChem CID44572422
Molecular FormulaC32H29ClF3N5O5
Molecular Weight656.06 g/mol
Exact Mass655.18
IUPAC Name[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
SMILESCN(C)C(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1
InChIKeyXBVUQVTXEGEKML-BPWUHNBSSA-N
XLogP4.92
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.06
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (CID 44572422) is [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is CN(C)C(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XBVUQVTXEGEKML-BPWUHNBSSA-N. The full InChI is InChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1.
What are the key properties of [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 656.06 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 44572422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).