ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate

C40H53N5O15S2 — CID 176912721

IUPACditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
SMILESCC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCS(=O)(=O)Nc1cccc([C@@H](CC(=O)OC(C)(C)C)c2ccccn2)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C40H53N5O15S2/c1-38(2,3)58-34(46)25-28(29-16-12-13-20-41-29)27-15-14-17-30(36(27)45(51)52)42-61(53,54)24-23-57-22-21-43(62(55,56)33-19-11-10-18-31(33)44(49)50)32(37(48)60-40(7,8)9)26-35(47)59-39(4,5)6/h10-20,28,32,42H,21-26H2,1-9H3/t28-,32?/m1/s1
InChIKeyUEWJBDGNYVTERM-MOFFZIGISA-N
MW908.02 g/mol
LogP5.65
Rot. Bonds20

About ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate

ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate (PubChem CID 176912721) has the molecular formula C40H53N5O15S2 and a molecular weight of 908.02 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
PubChem CID176912721
Molecular FormulaC40H53N5O15S2
Molecular Weight908.02 g/mol
Exact Mass907.30
IUPAC Nameditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
SMILESCC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCS(=O)(=O)Nc1cccc([C@@H](CC(=O)OC(C)(C)C)c2ccccn2)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C40H53N5O15S2/c1-38(2,3)58-34(46)25-28(29-16-12-13-20-41-29)27-15-14-17-30(36(27)45(51)52)42-61(53,54)24-23-57-22-21-43(62(55,56)33-19-11-10-18-31(33)44(49)50)32(37(48)60-40(7,8)9)26-35(47)59-39(4,5)6/h10-20,28,32,42H,21-26H2,1-9H3/t28-,32?/m1/s1
InChIKeyUEWJBDGNYVTERM-MOFFZIGISA-N
XLogP5.65
TPSA270.85 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.02
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
CID 155093770
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
CID 59537069
ditert-butyl 2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]ethoxy]ethoxy]ethyl-[methyl(phenylmethoxycarbonyl)sulfamoyl]amino]butanedioate
CID 155093418
ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 162411572
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate
CID 166107049
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
tert-butyl (2R)-2,4,4-trimethyl-2-[2-nitro-6-[(1R)-1-pyridin-2-ylethoxy]anilino]pentanoate
CID 178013364

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate (CID 176912721) is ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate is CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N(CCOCCS(=O)(=O)Nc1cccc([C@@H](CC(=O)OC(C)(C)C)c2ccccn2)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate?
The InChIKey is UEWJBDGNYVTERM-MOFFZIGISA-N. The full InChI is InChI=1S/C40H53N5O15S2/c1-38(2,3)58-34(46)25-28(29-16-12-13-20-41-29)27-15-14-17-30(36(27)45(51)52)42-61(53,54)24-23-57-22-21-43(62(55,56)33-19-11-10-18-31(33)44(49)50)32(37(48)60-40(7,8)9)26-35(47)59-39(4,5)6/h10-20,28,32,42H,21-26H2,1-9H3/t28-,32?/m1/s1.
What are the key properties of ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate?
ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate has a molecular weight of 908.02 g/mol, XLogP of 5.65, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[2-[[3-[(1R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-pyridin-2-ylpropyl]-2-nitrophenyl]sulfamoyl]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate is sourced from PubChem (CID 176912721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).