[(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate

C33H52N3O11PS — CID 142824025

About [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate

[(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142824025) has the molecular formula C33H52N3O11PS and a molecular weight of 729.83 g/mol. Its IUPAC name is [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 142824025
• Molecular Formula: C33H52N3O11PS
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.31
• IUPAC Name: [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
• SMILES: CCOP(=O)(COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(N)cc2)NC(=O)O[C@H]2CO[C@@H](OC)[C@H]2CC)cc1)OCC
• InChI: InChI=1S/C33H52N3O11PS/c1-7-28-31(21-43-32(28)42-6)47-33(38)35-29(18-24-10-12-25(34)13-11-24)30(37)20-36(19-23(4)5)49(40,41)27-16-14-26(15-17-27)44-22-48(39,45-8-2)46-9-3/h10-17,23,28-32,37H,7-9,18-22,34H2,1-6H3,(H,35,38)/t28-,29-,30+,31-,32+/m0/s1
• InChIKey: CHSNMGXWTJURMB-FXSYQQGGSA-N
• XLogP: 4.61
• TPSA: 185.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate (CID 142824025) is [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate is CCOP(=O)(COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(N)cc2)NC(=O)O[C@H]2CO[C@@H](OC)[C@H]2CC)cc1)OCC.

What is the InChIKey of [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is CHSNMGXWTJURMB-FXSYQQGGSA-N. The full InChI is InChI=1S/C33H52N3O11PS/c1-7-28-31(21-43-32(28)42-6)47-33(38)35-29(18-24-10-12-25(34)13-11-24)30(37)20-36(19-23(4)5)49(40,41)27-16-14-26(15-17-27)44-22-48(39,45-8-2)46-9-3/h10-17,23,28-32,37H,7-9,18-22,34H2,1-6H3,(H,35,38)/t28-,29-,30+,31-,32+/m0/s1.

What are the key properties of [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

[(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 729.83 g/mol, XLogP of 4.61, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-4-ethyl-5-methoxyoxolan-3-yl] N-[(2S,3R)-1-(4-aminophenyl)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142824025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).