(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid

C86H106N10O11 — CID 158907466

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

(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid (PubChem CID 158907466) has the molecular formula C86H106N10O11 and a molecular weight of 1455.85 g/mol. Its IUPAC name is (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
• PubChem CID: 158907466
• Molecular Formula: C86H106N10O11
• Molecular Weight: 1455.85 g/mol
• Exact Mass: 1454.80
• IUPAC Name: (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
• SMILES: C=CCC(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H33N3O3.C27H32N4O3.C16H15N3O.C15H26O4/c1-6-12-21(19(4)32)23(17-18(2)3)27(33)30-26-28(34)31(5)24-16-11-10-15-22(24)25(29-26)20-13-8-7-9-14-20;1-5-11-19(24(28)32)21(16-17(2)3)26(33)30-25-27(34)31(4)22-15-10-9-14-20(22)23(29-25)18-12-7-6-8-13-18;1-19-13-10-6-5-9-12(13)14(18-15(17)16(19)20)11-7-3-2-4-8-11;1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h6-11,13-16,18,21,23,26H,1,12,17H2,2-5H3,(H,30,33);5-10,12-15,17,19,21,25H,1,11,16H2,2-4H3,(H2,28,32)(H,30,33);2-10,15H,17H2,1H3;7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t21?,23-,26?;19?,21-,25-;;11-,12+/m11.0/s1
• InChIKey: JGFMFYGTFXPGQF-IIXGDUEHSA-N
• XLogP: 12.72
• TPSA: 305.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.85
LogP ≤ 5	12.72
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,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?

The IUPAC name of (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid (CID 158907466) is (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid.

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

The canonical SMILES for (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid is C=CCC(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.

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

The InChIKey is JGFMFYGTFXPGQF-IIXGDUEHSA-N. The full InChI is InChI=1S/C28H33N3O3.C27H32N4O3.C16H15N3O.C15H26O4/c1-6-12-21(19(4)32)23(17-18(2)3)27(33)30-26-28(34)31(5)24-16-11-10-15-22(24)25(29-26)20-13-8-7-9-14-20;1-5-11-19(24(28)32)21(16-17(2)3)26(33)30-25-27(34)31(4)22-15-10-9-14-20(22)23(29-25)18-12-7-6-8-13-18;1-19-13-10-6-5-9-12(13)14(18-15(17)16(19)20)11-7-3-2-4-8-11;1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h6-11,13-16,18,21,23,26H,1,12,17H2,2-5H3,(H,30,33);5-10,12-15,17,19,21,25H,1,11,16H2,2-4H3,(H2,28,32)(H,30,33);2-10,15H,17H2,1H3;7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t21?,23-,26?;19?,21-,25-;;11-,12+/m11.0/s1.

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

(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid has a molecular weight of 1455.85 g/mol, XLogP of 12.72, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid is sourced from PubChem (CID 158907466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).