(2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid

C98H115F9N10O11 — CID 158194375

About (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid

(2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid (PubChem CID 158194375) has the molecular formula C98H115F9N10O11 and a molecular weight of 1780.04 g/mol. Its IUPAC name is (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid.

Molecular Properties

• Compound Name: (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid
• PubChem CID: 158194375
• Molecular Formula: C98H115F9N10O11
• Molecular Weight: 1780.04 g/mol
• Exact Mass: 1778.86
• IUPAC Name: (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid
• SMILES: C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.C=CCC(CC=C)(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O.C=CCC(CC=C)(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O.CN1C(=O)C(N)N=C(c2ccccc2C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C32H36F3N3O3.C31H35F3N4O3.C18H30O4.C17H14F3N3O/c1-7-17-31(18-8-2,21(5)39)25(19-20(3)4)29(40)37-28-30(41)38(6)26-16-12-10-14-23(26)27(36-28)22-13-9-11-15-24(22)32(33,34)35;1-6-16-30(17-7-2,29(35)41)23(18-19(3)4)27(39)37-26-28(40)38(5)24-15-11-9-13-21(24)25(36-26)20-12-8-10-14-22(20)31(32,33)34;1-8-10-18(11-9-2,16(21)22-17(5,6)7)14(15(19)20)12-13(3)4;1-23-13-9-5-3-7-11(13)14(22-15(21)16(23)24)10-6-2-4-8-12(10)17(18,19)20/h7-16,20,25,28H,1-2,17-19H2,3-6H3,(H,37,40);6-15,19,23,26H,1-2,16-18H2,3-5H3,(H2,35,41)(H,37,39);8-9,13-14H,1-2,10-12H2,3-7H3,(H,19,20);2-9,15H,21H2,1H3/t25-,28?;23-,26?;14-;/m000./s1
• InChIKey: GADUQMGRHUOKEO-CWEMSBCESA-N
• XLogP: 18.62
• TPSA: 305.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.04
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid?

The IUPAC name of (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid (CID 158194375) is (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid.

What is the SMILES notation for (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid?

The canonical SMILES for (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid is C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.C=CCC(CC=C)(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O.C=CCC(CC=C)(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O.CN1C(=O)C(N)N=C(c2ccccc2C(F)(F)F)c2ccccc21.

What is the InChIKey of (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid?

The InChIKey is GADUQMGRHUOKEO-CWEMSBCESA-N. The full InChI is InChI=1S/C32H36F3N3O3.C31H35F3N4O3.C18H30O4.C17H14F3N3O/c1-7-17-31(18-8-2,21(5)39)25(19-20(3)4)29(40)37-28-30(41)38(6)26-16-12-10-14-23(26)27(36-28)22-13-9-11-15-24(22)32(33,34)35;1-6-16-30(17-7-2,29(35)41)23(18-19(3)4)27(39)37-26-28(40)38(5)24-15-11-9-13-21(24)25(36-26)20-12-8-10-14-22(20)31(32,33)34;1-8-10-18(11-9-2,16(21)22-17(5,6)7)14(15(19)20)12-13(3)4;1-23-13-9-5-3-7-11(13)14(22-15(21)16(23)24)10-6-2-4-8-12(10)17(18,19)20/h7-16,20,25,28H,1-2,17-19H2,3-6H3,(H,37,40);6-15,19,23,26H,1-2,16-18H2,3-5H3,(H2,35,41)(H,37,39);8-9,13-14H,1-2,10-12H2,3-7H3,(H,19,20);2-9,15H,21H2,1H3/t25-,28?;23-,26?;14-;/m000./s1.

What are the key properties of (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid?

(2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid has a molecular weight of 1780.04 g/mol, XLogP of 18.62, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid is sourced from PubChem (CID 158194375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).