3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide

C38H45BrN8O5S — CID 59361282

About 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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 59361282) has the molecular formula C38H45BrN8O5S and a molecular weight of 805.80 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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: 59361282
• Molecular Formula: C38H45BrN8O5S
• Molecular Weight: 805.80 g/mol
• Exact Mass: 804.24
• IUPAC Name: 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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](NC[C@H](Cc1ccccn1)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/C38H45BrN8O5S/c1-24(28-10-14-32(40)15-11-28)44-36(48)26(3)42-23-34(22-33-7-4-5-16-41-33)46-38(50)30-19-29(20-35(21-30)47-18-6-17-43-53(47,51)52)37(49)45-25(2)27-8-12-31(39)13-9-27/h4-5,7-16,19-21,24-26,34,42-43H,6,17-18,22-23,40H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t24-,25-,26+,34+/m1/s1
• InChIKey: MYHBQMXHWNPEGG-GJWZSCNASA-N
• XLogP: 4.16
• TPSA: 187.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.80
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-pyridin-2-ylpropan-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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]-1-N-[(1R)-1-(4-bromophenyl)ethyl]-5-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzene-1,3-dicarboxamide (CID 59361282) is 3-N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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](NC[C@H](Cc1ccccn1)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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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 MYHBQMXHWNPEGG-GJWZSCNASA-N. The full InChI is InChI=1S/C38H45BrN8O5S/c1-24(28-10-14-32(40)15-11-28)44-36(48)26(3)42-23-34(22-33-7-4-5-16-41-33)46-38(50)30-19-29(20-35(21-30)47-18-6-17-43-53(47,51)52)37(49)45-25(2)27-8-12-31(39)13-9-27/h4-5,7-16,19-21,24-26,34,42-43H,6,17-18,22-23,40H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t24-,25-,26+,34+/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-pyridin-2-ylpropan-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-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-pyridin-2-ylpropan-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 805.80 g/mol, XLogP of 4.16, 14 rotatable bonds, 6 hydrogen bond donors, and 8 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-pyridin-2-ylpropan-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 59361282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).