[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate

C30H41N3O10S — CID 20582852

IUPAC[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate
SMILESCCCOCC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)NC(=O)OC1CCOC1
InChIInChI=1S/C30H41N3O10S/c1-4-15-40-21-29(34)43-28(19-32(18-22(2)3)44(38,39)26-12-10-24(11-13-26)33(36)37)27(17-23-8-6-5-7-9-23)31-30(35)42-25-14-16-41-20-25/h5-13,22,25,27-28H,4,14-21H2,1-3H3,(H,31,35)
InChIKeyLNZCOEUDEZCQEC-UHFFFAOYSA-N
MW635.74 g/mol
LogP3.71
Rot. Bonds17

About [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate

[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate (PubChem CID 20582852) has the molecular formula C30H41N3O10S and a molecular weight of 635.74 g/mol. Its IUPAC name is [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate.

Molecular Properties

Compound Name[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate
PubChem CID20582852
Molecular FormulaC30H41N3O10S
Molecular Weight635.74 g/mol
Exact Mass635.25
IUPAC Name[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate
SMILESCCCOCC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)NC(=O)OC1CCOC1
InChIInChI=1S/C30H41N3O10S/c1-4-15-40-21-29(34)43-28(19-32(18-22(2)3)44(38,39)26-12-10-24(11-13-26)33(36)37)27(17-23-8-6-5-7-9-23)31-30(35)42-25-14-16-41-20-25/h5-13,22,25,27-28H,4,14-21H2,1-3H3,(H,31,35)
InChIKeyLNZCOEUDEZCQEC-UHFFFAOYSA-N
XLogP3.71
TPSA163.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 59061845
[(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
[(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-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
CID 142035270
[(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-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59061839
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate?
The IUPAC name of [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate (CID 20582852) is [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate.
What is the SMILES notation for [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate?
The canonical SMILES for [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate is CCCOCC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)NC(=O)OC1CCOC1.
What is the InChIKey of [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate?
The InChIKey is LNZCOEUDEZCQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O10S/c1-4-15-40-21-29(34)43-28(19-32(18-22(2)3)44(38,39)26-12-10-24(11-13-26)33(36)37)27(17-23-8-6-5-7-9-23)31-30(35)42-25-14-16-41-20-25/h5-13,22,25,27-28H,4,14-21H2,1-3H3,(H,31,35).
What are the key properties of [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate?
[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate has a molecular weight of 635.74 g/mol, XLogP of 3.71, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate is sourced from PubChem (CID 20582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).