5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide

C42H52BrN7O6S — CID 59298043

About 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide

5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 59298043) has the molecular formula C42H52BrN7O6S and a molecular weight of 862.89 g/mol. Its IUPAC name is 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 59298043
• Molecular Formula: C42H52BrN7O6S
• Molecular Weight: 862.89 g/mol
• Exact Mass: 861.29
• IUPAC Name: 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(C)C
• InChI: InChI=1S/C42H52BrN7O6S/c1-7-44-42(54)38(27(2)3)49-39(51)29(5)46-25-36(24-35-15-11-12-20-45-35)48-41(53)33-21-32(40(52)47-28(4)31-16-18-34(43)19-17-31)22-37(23-33)50(6)57(55,56)26-30-13-9-8-10-14-30/h8-23,27-29,36,38,46H,7,24-26H2,1-6H3,(H,44,54)(H,47,52)(H,48,53)(H,49,51)/t28-,29+,36+,38+/m1/s1
• InChIKey: BXVLFTUVKUNZKV-WGTKGDLUSA-N
• XLogP: 4.90
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	862.89
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide (CID 59298043) is 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(C)C.

What is the InChIKey of 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is BXVLFTUVKUNZKV-WGTKGDLUSA-N. The full InChI is InChI=1S/C42H52BrN7O6S/c1-7-44-42(54)38(27(2)3)49-39(51)29(5)46-25-36(24-35-15-11-12-20-45-35)48-41(53)33-21-32(40(52)47-28(4)31-16-18-34(43)19-17-31)22-37(23-33)50(6)57(55,56)26-30-13-9-8-10-14-30/h8-23,27-29,36,38,46H,7,24-26H2,1-6H3,(H,44,54)(H,47,52)(H,48,53)(H,49,51)/t28-,29+,36+,38+/m1/s1.

What are the key properties of 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide?

5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 862.89 g/mol, XLogP of 4.90, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzylsulfonyl(methyl)amino]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59298043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).