3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide

C39H48BrN7O5S2 — CID 143406062

About 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide

3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide (PubChem CID 143406062) has the molecular formula C39H48BrN7O5S2 and a molecular weight of 838.90 g/mol. Its IUPAC name is 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 143406062
• Molecular Formula: C39H48BrN7O5S2
• Molecular Weight: 838.90 g/mol
• Exact Mass: 837.23
• IUPAC Name: 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide
• SMILES: C[C@H](CCCC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc(N2CCCNS2(=O)=O)c1)C(=O)N[C@H](C)c1ccc(N)cc1
• InChI: InChI=1S/C39H48BrN7O5S2/c1-25(37(48)44-26(2)29-11-15-33(41)16-12-29)7-4-5-8-34(22-35-23-53-24-42-35)46-39(50)31-19-30(20-36(21-31)47-18-6-17-43-54(47,51)52)38(49)45-27(3)28-9-13-32(40)14-10-28/h9-16,19-21,23-27,34,43H,4-8,17-18,22,41H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t25-,26-,27-,34-/m1/s1
• InChIKey: OLEQSSNNTUTUNA-CYCDCDHJSA-N
• XLogP: 6.44
• TPSA: 175.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide (CID 143406062) is 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide is C[C@H](CCCC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc(N2CCCNS2(=O)=O)c1)C(=O)N[C@H](C)c1ccc(N)cc1.

What is the InChIKey of 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is OLEQSSNNTUTUNA-CYCDCDHJSA-N. The full InChI is InChI=1S/C39H48BrN7O5S2/c1-25(37(48)44-26(2)29-11-15-33(41)16-12-29)7-4-5-8-34(22-35-23-53-24-42-35)46-39(50)31-19-30(20-36(21-31)47-18-6-17-43-54(47,51)52)38(49)45-27(3)28-9-13-32(40)14-10-28/h9-16,19-21,23-27,34,43H,4-8,17-18,22,41H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t25-,26-,27-,34-/m1/s1.

What are the key properties of 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide?

3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 838.90 g/mol, XLogP of 6.44, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,7R)-8-[[(1R)-1-(4-aminophenyl)ethyl]amino]-7-methyl-8-oxo-1-(1,3-thiazol-4-yl)octan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 143406062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).