2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate

C44H62N6O16P2S2 — CID 169440768

About 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate

2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate (PubChem CID 169440768) has the molecular formula C44H62N6O16P2S2 and a molecular weight of 1057.09 g/mol. Its IUPAC name is 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate
• PubChem CID: 169440768
• Molecular Formula: C44H62N6O16P2S2
• Molecular Weight: 1057.09 g/mol
• Exact Mass: 1056.31
• IUPAC Name: 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)OCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)OP(=O)(O)O)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C44H62N6O16P2S2/c1-31(2)27-49(69(59,60)37-19-15-35(45)16-20-37)29-41(65-67(53,54)55)39(25-33-11-7-5-8-12-33)47-43(51)63-23-24-64-44(52)48-40(26-34-13-9-6-10-14-34)42(66-68(56,57)58)30-50(28-32(3)4)70(61,62)38-21-17-36(46)18-22-38/h5-22,31-32,39-42H,23-30,45-46H2,1-4H3,(H,47,51)(H,48,52)(H2,53,54,55)(H2,56,57,58)/t39-,40-,41+,42+/m0/s1
• InChIKey: FBQSAPUMQKKLIC-ATUXXYJQSA-N
• XLogP: 4.48
• TPSA: 336.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.09
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate?

The IUPAC name of 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate (CID 169440768) is 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate.

What is the SMILES notation for 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate?

The canonical SMILES for 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)OCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)OP(=O)(O)O)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate?

The InChIKey is FBQSAPUMQKKLIC-ATUXXYJQSA-N. The full InChI is InChI=1S/C44H62N6O16P2S2/c1-31(2)27-49(69(59,60)37-19-15-35(45)16-20-37)29-41(65-67(53,54)55)39(25-33-11-7-5-8-12-33)47-43(51)63-23-24-64-44(52)48-40(26-34-13-9-6-10-14-34)42(66-68(56,57)58)30-50(28-32(3)4)70(61,62)38-21-17-36(46)18-22-38/h5-22,31-32,39-42H,23-30,45-46H2,1-4H3,(H,47,51)(H,48,52)(H2,53,54,55)(H2,56,57,58)/t39-,40-,41+,42+/m0/s1.

What are the key properties of 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate?

2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate has a molecular weight of 1057.09 g/mol, XLogP of 4.48, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate is sourced from PubChem (CID 169440768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).