oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate

C26H37N2O9PS — CID 58492175

IUPACoxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
SMILESCC(C)CN(CC(OP(=O)(O)O)C(CC(=O)OC1CCOC1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37N2O9PS/c1-19(2)16-28(39(33,34)24-10-8-22(27)9-11-24)17-25(37-38(30,31)32)21(14-20-6-4-3-5-7-20)15-26(29)36-23-12-13-35-18-23/h3-11,19,21,23,25H,12-18,27H2,1-2H3,(H2,30,31,32)
InChIKeyJPMMVHRKDLOXFQ-UHFFFAOYSA-N
MW584.63 g/mol
LogP2.97
Rot. Bonds14

About oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate

oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate (PubChem CID 58492175) has the molecular formula C26H37N2O9PS and a molecular weight of 584.63 g/mol. Its IUPAC name is oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate.

Molecular Properties

Compound Nameoxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
PubChem CID58492175
Molecular FormulaC26H37N2O9PS
Molecular Weight584.63 g/mol
Exact Mass584.20
IUPAC Nameoxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
SMILESCC(C)CN(CC(OP(=O)(O)O)C(CC(=O)OC1CCOC1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37N2O9PS/c1-19(2)16-28(39(33,34)24-10-8-22(27)9-11-24)17-25(37-38(30,31)32)21(14-20-6-4-3-5-7-20)15-26(29)36-23-12-13-35-18-23/h3-11,19,21,23,25H,12-18,27H2,1-2H3,(H2,30,31,32)
InChIKeyJPMMVHRKDLOXFQ-UHFFFAOYSA-N
XLogP2.97
TPSA165.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate
CID 66693902
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 160933050
[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59326257
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
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide
CID 154078142
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 11047928
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate
CID 59082694
[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
CID 142035270

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate?
The IUPAC name of oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate (CID 58492175) is oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate.
What is the SMILES notation for oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate?
The canonical SMILES for oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate is CC(C)CN(CC(OP(=O)(O)O)C(CC(=O)OC1CCOC1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate?
The InChIKey is JPMMVHRKDLOXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N2O9PS/c1-19(2)16-28(39(33,34)24-10-8-22(27)9-11-24)17-25(37-38(30,31)32)21(14-20-6-4-3-5-7-20)15-26(29)36-23-12-13-35-18-23/h3-11,19,21,23,25H,12-18,27H2,1-2H3,(H2,30,31,32).
What are the key properties of oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate?
oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate has a molecular weight of 584.63 g/mol, XLogP of 2.97, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate is sourced from PubChem (CID 58492175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).