N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide

C32H35Cl2N5O5 — CID 149204824

About N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide

N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide (PubChem CID 149204824) has the molecular formula C32H35Cl2N5O5 and a molecular weight of 640.57 g/mol. Its IUPAC name is N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide
• PubChem CID: 149204824
• Molecular Formula: C32H35Cl2N5O5
• Molecular Weight: 640.57 g/mol
• Exact Mass: 639.20
• IUPAC Name: N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide
• SMILES: CC(=O)NC[C@H](C)n1c(=O)c(-c2cccc(Cl)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4CC3=O)CC2)c1=O
• InChI: InChI=1S/C32H35Cl2N5O5/c1-20(17-35-21(2)40)39-31(43)26(25-8-5-9-27(33)30(25)34)18-37(32(39)44)19-29(42)36-13-11-24(12-14-36)38-15-10-22-6-3-4-7-23(22)16-28(38)41/h3-9,18,20,24H,10-17,19H2,1-2H3,(H,35,40)/t20-/m0/s1
• InChIKey: XFJYKZCHLBKFOC-FQEVSTJZSA-N
• XLogP: 3.30
• TPSA: 113.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide?

The IUPAC name of N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide (CID 149204824) is N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide.

What is the SMILES notation for N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide?

The canonical SMILES for N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide is CC(=O)NC[C@H](C)n1c(=O)c(-c2cccc(Cl)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4CC3=O)CC2)c1=O.

What is the InChIKey of N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide?

The InChIKey is XFJYKZCHLBKFOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H35Cl2N5O5/c1-20(17-35-21(2)40)39-31(43)26(25-8-5-9-27(33)30(25)34)18-37(32(39)44)19-29(42)36-13-11-24(12-14-36)38-15-10-22-6-3-4-7-23(22)16-28(38)41/h3-9,18,20,24H,10-17,19H2,1-2H3,(H,35,40)/t20-/m0/s1.

What are the key properties of N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide?

N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide has a molecular weight of 640.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[5-(2,3-dichlorophenyl)-2,6-dioxo-3-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidin-1-yl]propyl]acetamide is sourced from PubChem (CID 149204824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).