1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C35H45FIN5O5S — CID 142987177

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 142987177) has the molecular formula C35H45FIN5O5S and a molecular weight of 793.74 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 142987177
• Molecular Formula: C35H45FIN5O5S
• Molecular Weight: 793.74 g/mol
• Exact Mass: 793.22
• IUPAC Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• SMILES: CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(=O)(=O)CI)c1)C(=O)NCC(C)C
• InChI: InChI=1S/C35H45FIN5O5S/c1-6-32(35(45)39-20-23(2)3)38-21-30(16-25-10-8-7-9-11-25)41-34(44)28-17-27(18-31(19-28)42(5)48(46,47)22-37)33(43)40-24(4)26-12-14-29(36)15-13-26/h7-15,17-19,23-24,30,32,38H,6,16,20-22H2,1-5H3,(H,39,45)(H,40,43)(H,41,44)/t24-,30+,32+/m1/s1
• InChIKey: DJVPWGCZGQWKMO-BECIOFCFSA-N
• XLogP: 4.96
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 142987177) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(=O)(=O)CI)c1)C(=O)NCC(C)C.

What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is DJVPWGCZGQWKMO-BECIOFCFSA-N. The full InChI is InChI=1S/C35H45FIN5O5S/c1-6-32(35(45)39-20-23(2)3)38-21-30(16-25-10-8-7-9-11-25)41-34(44)28-17-27(18-31(19-28)42(5)48(46,47)22-37)33(43)40-24(4)26-12-14-29(36)15-13-26/h7-15,17-19,23-24,30,32,38H,6,16,20-22H2,1-5H3,(H,39,45)(H,40,43)(H,41,44)/t24-,30+,32+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 793.74 g/mol, XLogP of 4.96, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 142987177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).