3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide

C31H40FN5O3S — CID 166852400

About 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide

3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide (PubChem CID 166852400) has the molecular formula C31H40FN5O3S and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide
• PubChem CID: 166852400
• Molecular Formula: C31H40FN5O3S
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.28
• IUPAC Name: 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide
• SMILES: CCNc1ccc(C(CC(=O)NCCNC)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)c(F)c1N
• InChI: InChI=1S/C31H40FN5O3S/c1-4-35-27-14-13-25(30(32)31(27)33)26(19-29(38)36-16-15-34-3)23-12-11-21(2)24(18-23)20-37-17-7-9-22-8-5-6-10-28(22)41(37,39)40/h5-6,8,10-14,18,26,34-35H,4,7,9,15-17,19-20,33H2,1-3H3,(H,36,38)
• InChIKey: YQXCUNUNHRIHRP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide?

The IUPAC name of 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide (CID 166852400) is 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide.

What is the SMILES notation for 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide?

The canonical SMILES for 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide is CCNc1ccc(C(CC(=O)NCCNC)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)c(F)c1N.

What is the InChIKey of 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide?

The InChIKey is YQXCUNUNHRIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O3S/c1-4-35-27-14-13-25(30(32)31(27)33)26(19-29(38)36-16-15-34-3)23-12-11-21(2)24(18-23)20-37-17-7-9-22-8-5-6-10-28(22)41(37,39)40/h5-6,8,10-14,18,26,34-35H,4,7,9,15-17,19-20,33H2,1-3H3,(H,36,38).

What are the key properties of 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide?

3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide has a molecular weight of 581.76 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-[2-(methylamino)ethyl]propanamide is sourced from PubChem (CID 166852400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).