3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide

C41H45Br2N7O5S2 — CID 59361179

About 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide (PubChem CID 59361179) has the molecular formula C41H45Br2N7O5S2 and a molecular weight of 939.80 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide
• PubChem CID: 59361179
• Molecular Formula: C41H45Br2N7O5S2
• Molecular Weight: 939.80 g/mol
• Exact Mass: 937.13
• IUPAC Name: 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide
• SMILES: C[C@H](NC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc(N(Cc2ccc(Br)cc2)S(C)(=O)=O)c1)C(=O)N[C@H](C)c1ccc(N)cc1
• InChI: InChI=1S/C41H45Br2N7O5S2/c1-25(30-9-15-35(44)16-10-30)47-39(51)27(3)45-21-36(20-37-23-56-24-46-37)49-41(53)32-17-31(40(52)48-26(2)29-7-13-34(43)14-8-29)18-38(19-32)50(57(4,54)55)22-28-5-11-33(42)12-6-28/h5-19,23-27,36,45H,20-22,44H2,1-4H3,(H,47,51)(H,48,52)(H,49,53)/t25-,26-,27+,36+/m1/s1
• InChIKey: JSVNAXUPZZUVMA-IKQRRKDWSA-N
• XLogP: 6.90
• TPSA: 175.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.80
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide (CID 59361179) is 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide is C[C@H](NC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc(N(Cc2ccc(Br)cc2)S(C)(=O)=O)c1)C(=O)N[C@H](C)c1ccc(N)cc1.

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

The InChIKey is JSVNAXUPZZUVMA-IKQRRKDWSA-N. The full InChI is InChI=1S/C41H45Br2N7O5S2/c1-25(30-9-15-35(44)16-10-30)47-39(51)27(3)45-21-36(20-37-23-56-24-46-37)49-41(53)32-17-31(40(52)48-26(2)29-7-13-34(43)14-8-29)18-38(19-32)50(57(4,54)55)22-28-5-11-33(42)12-6-28/h5-19,23-27,36,45H,20-22,44H2,1-4H3,(H,47,51)(H,48,52)(H,49,53)/t25-,26-,27+,36+/m1/s1.

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

3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide has a molecular weight of 939.80 g/mol, XLogP of 6.90, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-[(4-bromophenyl)methyl-methylsulfonylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59361179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).