ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C32H42N6O7 — CID 67462619

About ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67462619) has the molecular formula C32H42N6O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67462619
• Molecular Formula: C32H42N6O7
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.31
• IUPAC Name: ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(/C=C/C(=O)N(C)C)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H42N6O7/c1-7-44-31(43)38-19-17-37(18-20-38)30(42)24(14-16-27(40)45-32(2,3)4)35-29(41)25-21-23(13-15-26(39)36(5)6)33-28(34-25)22-11-9-8-10-12-22/h8-13,15,21,24H,7,14,16-20H2,1-6H3,(H,35,41)/b15-13+/t24-/m0/s1
• InChIKey: RDKUNMXVYPTISB-RQOTYCFOSA-N
• XLogP: 2.77
• TPSA: 151.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67462619) is ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(/C=C/C(=O)N(C)C)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is RDKUNMXVYPTISB-RQOTYCFOSA-N. The full InChI is InChI=1S/C32H42N6O7/c1-7-44-31(43)38-19-17-37(18-20-38)30(42)24(14-16-27(40)45-32(2,3)4)35-29(41)25-21-23(13-15-26(39)36(5)6)33-28(34-25)22-11-9-8-10-12-22/h8-13,15,21,24H,7,14,16-20H2,1-6H3,(H,35,41)/b15-13+/t24-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 622.72 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67462619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).