N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide

C33H39FN4O5S — CID 170150424

About N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide

N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide (PubChem CID 170150424) has the molecular formula C33H39FN4O5S and a molecular weight of 622.76 g/mol. Its IUPAC name is N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide
• PubChem CID: 170150424
• Molecular Formula: C33H39FN4O5S
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.26
• IUPAC Name: N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide
• SMILES: C=C(/C=C\C(F)=C/C)[C@H]1C[C@@H]1NCC[C@H](NC(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C33H39FN4O5S/c1-4-28(34)14-5-23(2)29-21-31(29)35-16-15-30(33(41)37-17-19-38(20-18-37)44(3,42)43)36-32(40)27-12-10-26(11-13-27)25-8-6-24(22-39)7-9-25/h4-14,22,29-31,35H,2,15-21H2,1,3H3,(H,36,40)/b14-5-,28-4+/t29-,30+,31+/m1/s1
• InChIKey: RJXFQZAKFAZECW-CKGYHYNRSA-N
• XLogP: 3.72
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide?

The IUPAC name of N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide (CID 170150424) is N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide.

What is the SMILES notation for N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide?

The canonical SMILES for N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide is C=C(/C=C\C(F)=C/C)[C@H]1C[C@@H]1NCC[C@H](NC(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide?

The InChIKey is RJXFQZAKFAZECW-CKGYHYNRSA-N. The full InChI is InChI=1S/C33H39FN4O5S/c1-4-28(34)14-5-23(2)29-21-31(29)35-16-15-30(33(41)37-17-19-38(20-18-37)44(3,42)43)36-32(40)27-12-10-26(11-13-27)25-8-6-24(22-39)7-9-25/h4-14,22,29-31,35H,2,15-21H2,1,3H3,(H,36,40)/b14-5-,28-4+/t29-,30+,31+/m1/s1.

What are the key properties of N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide?

N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide has a molecular weight of 622.76 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide is sourced from PubChem (CID 170150424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).