ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

C26H35N3O9S — CID 162411572

IUPACethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCCOC(=O)CC(C(Cc1ccccc1)NC(=O)OC(C)(C)C)N(CCO)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H35N3O9S/c1-5-37-24(31)18-22(20(17-19-11-7-6-8-12-19)27-25(32)38-26(2,3)4)28(15-16-30)39(35,36)23-14-10-9-13-21(23)29(33)34/h6-14,20,22,30H,5,15-18H2,1-4H3,(H,27,32)
InChIKeyCIEHVPCLVIDEEX-UHFFFAOYSA-N
MW565.65 g/mol
LogP3.04
Rot. Bonds13

About ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (PubChem CID 162411572) has the molecular formula C26H35N3O9S and a molecular weight of 565.65 g/mol. Its IUPAC name is ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
PubChem CID162411572
Molecular FormulaC26H35N3O9S
Molecular Weight565.65 g/mol
Exact Mass565.21
IUPAC Nameethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCCOC(=O)CC(C(Cc1ccccc1)NC(=O)OC(C)(C)C)N(CCO)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H35N3O9S/c1-5-37-24(31)18-22(20(17-19-11-7-6-8-12-19)27-25(32)38-26(2,3)4)28(15-16-30)39(35,36)23-14-10-9-13-21(23)29(33)34/h6-14,20,22,30H,5,15-18H2,1-4H3,(H,27,32)
InChIKeyCIEHVPCLVIDEEX-UHFFFAOYSA-N
XLogP3.04
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate 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

ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434
ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
CID 67446060
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
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 N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The IUPAC name of ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (CID 162411572) is ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.
What is the SMILES notation for ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The canonical SMILES for ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is CCOC(=O)CC(C(Cc1ccccc1)NC(=O)OC(C)(C)C)N(CCO)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The InChIKey is CIEHVPCLVIDEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O9S/c1-5-37-24(31)18-22(20(17-19-11-7-6-8-12-19)27-25(32)38-26(2,3)4)28(15-16-30)39(35,36)23-14-10-9-13-21(23)29(33)34/h6-14,20,22,30H,5,15-18H2,1-4H3,(H,27,32).
What are the key properties of ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate has a molecular weight of 565.65 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is sourced from PubChem (CID 162411572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).