ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate

C27H34N6O8S — CID 154053435

About ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate

ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate (PubChem CID 154053435) has the molecular formula C27H34N6O8S and a molecular weight of 602.67 g/mol. Its IUPAC name is ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
• PubChem CID: 154053435
• Molecular Formula: C27H34N6O8S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.22
• IUPAC Name: ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
• SMILES: [H]/N=C(\NC(=O)OCC)c1ccc(N2CCN(CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OCC)C(=O)C2)cc1
• InChI: InChI=1S/C27H34N6O8S/c1-3-40-26(36)22(31-42(38,39)21-8-6-5-7-9-21)16-29-23(34)17-33-15-14-32(18-24(33)35)20-12-10-19(11-13-20)25(28)30-27(37)41-4-2/h5-13,22,31H,3-4,14-18H2,1-2H3,(H,29,34)(H2,28,30,37)/t22-/m0/s1
• InChIKey: YLOHQCHNVDQRJQ-QFIPXVFZSA-N
• XLogP: 0.43
• TPSA: 187.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate (CID 154053435) is ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate is [H]/N=C(\NC(=O)OCC)c1ccc(N2CCN(CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OCC)C(=O)C2)cc1.

What is the InChIKey of ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

The InChIKey is YLOHQCHNVDQRJQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N6O8S/c1-3-40-26(36)22(31-42(38,39)21-8-6-5-7-9-21)16-29-23(34)17-33-15-14-32(18-24(33)35)20-12-10-19(11-13-20)25(28)30-27(37)41-4-2/h5-13,22,31H,3-4,14-18H2,1-2H3,(H,29,34)(H2,28,30,37)/t22-/m0/s1.

What are the key properties of ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 602.67 g/mol, XLogP of 0.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 154053435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).