5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide

C39H48FN7O6S2 — CID 59297779

About 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide

5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59297779) has the molecular formula C39H48FN7O6S2 and a molecular weight of 793.99 g/mol. Its IUPAC name is 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59297779
• Molecular Formula: C39H48FN7O6S2
• Molecular Weight: 793.99 g/mol
• Exact Mass: 793.31
• IUPAC Name: 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(=O)(=O)c2ccccc2)c1)C(C)C
• InChI: InChI=1S/C39H48FN7O6S2/c1-7-41-39(51)35(24(2)3)46-36(48)26(5)42-21-31(20-32-22-54-23-43-32)45-38(50)29-17-28(37(49)44-25(4)27-13-15-30(40)16-14-27)18-33(19-29)47(6)55(52,53)34-11-9-8-10-12-34/h8-19,22-26,31,35,42H,7,20-21H2,1-6H3,(H,41,51)(H,44,49)(H,45,50)(H,46,48)/t25-,26+,31+,35+/m1/s1
• InChIKey: BRMNEQCBVYEKLC-KJIPJITESA-N
• XLogP: 4.19
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.99
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (CID 59297779) is 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(=O)(=O)c2ccccc2)c1)C(C)C.

What is the InChIKey of 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?

The InChIKey is BRMNEQCBVYEKLC-KJIPJITESA-N. The full InChI is InChI=1S/C39H48FN7O6S2/c1-7-41-39(51)35(24(2)3)46-36(48)26(5)42-21-31(20-32-22-54-23-43-32)45-38(50)29-17-28(37(49)44-25(4)27-13-15-30(40)16-14-27)18-33(19-29)47(6)55(52,53)34-11-9-8-10-12-34/h8-19,22-26,31,35,42H,7,20-21H2,1-6H3,(H,41,51)(H,44,49)(H,45,50)(H,46,48)/t25-,26+,31+,35+/m1/s1.

What are the key properties of 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?

5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 793.99 g/mol, XLogP of 4.19, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).