[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate

C45H63N3O19S — CID 89150242

IUPAC[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate
SMILESCC(=O)OCC(C)[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H](O)OCCCCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C45H63N3O19S/c1-28(2)24-47(68(58,59)37-18-16-35(17-19-37)48(56)57)25-39(38(23-34-13-9-8-10-14-34)46-45(55)66-36-20-22-60-27-36)67-40(53)15-11-12-21-61-44(54)43(65-33(7)52)42(64-32(6)51)41(63-31(5)50)29(3)26-62-30(4)49/h8-10,13-14,16-19,28-29,36,38-39,41-44,54H,11-12,15,20-27H2,1-7H3,(H,46,55)/t29?,36-,38-,39+,41+,42?,43?,44-/m0/s1
InChIKeyAZNVTROKFFPBSU-GZBGQHFESA-N
MW982.07 g/mol
LogP3.78
Rot. Bonds28

About [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate

[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate (PubChem CID 89150242) has the molecular formula C45H63N3O19S and a molecular weight of 982.07 g/mol. Its IUPAC name is [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate.

Molecular Properties

Compound Name[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate
PubChem CID89150242
Molecular FormulaC45H63N3O19S
Molecular Weight982.07 g/mol
Exact Mass981.38
IUPAC Name[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate
SMILESCC(=O)OCC(C)[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H](O)OCCCCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C45H63N3O19S/c1-28(2)24-47(68(58,59)37-18-16-35(17-19-37)48(56)57)25-39(38(23-34-13-9-8-10-14-34)46-45(55)66-36-20-22-60-27-36)67-40(53)15-11-12-21-61-44(54)43(65-33(7)52)42(64-32(6)51)41(63-31(5)50)29(3)26-62-30(4)49/h8-10,13-14,16-19,28-29,36,38-39,41-44,54H,11-12,15,20-27H2,1-7H3,(H,46,55)/t29?,36-,38-,39+,41+,42?,43?,44-/m0/s1
InChIKeyAZNVTROKFFPBSU-GZBGQHFESA-N
XLogP3.78
TPSA289.04 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.07
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate with MolForge

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Related Compounds

[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate
CID 20582852
hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium
CID 159802881
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,3,5,6-tetradeuterio-4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 46703664
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 56836975
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
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
[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
CID 142035270
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(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
methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid
CID 20582850
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59061839

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate?
The IUPAC name of [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate (CID 89150242) is [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate.
What is the SMILES notation for [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate?
The canonical SMILES for [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate is CC(=O)OCC(C)[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H](O)OCCCCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1.
What is the InChIKey of [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate?
The InChIKey is AZNVTROKFFPBSU-GZBGQHFESA-N. The full InChI is InChI=1S/C45H63N3O19S/c1-28(2)24-47(68(58,59)37-18-16-35(17-19-37)48(56)57)25-39(38(23-34-13-9-8-10-14-34)46-45(55)66-36-20-22-60-27-36)67-40(53)15-11-12-21-61-44(54)43(65-33(7)52)42(64-32(6)51)41(63-31(5)50)29(3)26-62-30(4)49/h8-10,13-14,16-19,28-29,36,38-39,41-44,54H,11-12,15,20-27H2,1-7H3,(H,46,55)/t29?,36-,38-,39+,41+,42?,43?,44-/m0/s1.
What are the key properties of [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate?
[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate has a molecular weight of 982.07 g/mol, XLogP of 3.78, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate is sourced from PubChem (CID 89150242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).