(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C29H32F3N3O3 — CID 160687779

About (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 160687779) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 160687779
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: Cc1cccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC3)C(N)=O)C(=O)Cc3c(C)cccc32)c1
• InChI: InChI=1S/C29H32F3N3O3/c1-16-5-3-7-19(13-16)25-20-8-4-6-17(2)22(20)15-24(36)27(34-25)35-28(38)21(11-12-29(30,31)32)23(26(33)37)14-18-9-10-18/h3-8,13,18,21,23,27H,9-12,14-15H2,1-2H3,(H2,33,37)(H,35,38)/t21-,23+,27-/m1/s1
• InChIKey: ROZOSMOTGAQZBP-MRCUYLHHSA-N
• XLogP: 4.57
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 160687779) is (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is Cc1cccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC3CC3)C(N)=O)C(=O)Cc3c(C)cccc32)c1.

What is the InChIKey of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is ROZOSMOTGAQZBP-MRCUYLHHSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-16-5-3-7-19(13-16)25-20-8-4-6-17(2)22(20)15-24(36)27(34-25)35-28(38)21(11-12-29(30,31)32)23(26(33)37)14-18-9-10-18/h3-8,13,18,21,23,27H,9-12,14-15H2,1-2H3,(H2,33,37)(H,35,38)/t21-,23+,27-/m1/s1.

What are the key properties of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?

(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 527.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 160687779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).