tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate

C31H49N3O9 — CID 90273172

IUPACtert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1N(CC(=O)OC(C)(C)C)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C31H49N3O9/c1-29(2,3)41-26(36)18-32(17-21-16-22(34(39)40)14-15-25(21)35)23-12-10-11-13-24(23)33(19-27(37)42-30(4,5)6)20-28(38)43-31(7,8)9/h14-16,23-24,35H,10-13,17-20H2,1-9H3/t23-,24-/m1/s1
InChIKeyVGUUBPQNNQBPEU-DNQXCXABSA-N
MW607.75 g/mol
LogP4.74
Rot. Bonds11

About tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate

tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate (PubChem CID 90273172) has the molecular formula C31H49N3O9 and a molecular weight of 607.75 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
PubChem CID90273172
Molecular FormulaC31H49N3O9
Molecular Weight607.75 g/mol
Exact Mass607.35
IUPAC Nametert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1N(CC(=O)OC(C)(C)C)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C31H49N3O9/c1-29(2,3)41-26(36)18-32(17-21-16-22(34(39)40)14-15-25(21)35)23-12-10-11-13-24(23)33(19-27(37)42-30(4,5)6)20-28(38)43-31(7,8)9/h14-16,23-24,35H,10-13,17-20H2,1-9H3/t23-,24-/m1/s1
InChIKeyVGUUBPQNNQBPEU-DNQXCXABSA-N
XLogP4.74
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate (CID 90273172) is tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1N(CC(=O)OC(C)(C)C)Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate?
The InChIKey is VGUUBPQNNQBPEU-DNQXCXABSA-N. The full InChI is InChI=1S/C31H49N3O9/c1-29(2,3)41-26(36)18-32(17-21-16-22(34(39)40)14-15-25(21)35)23-12-10-11-13-24(23)33(19-27(37)42-30(4,5)6)20-28(38)43-31(7,8)9/h14-16,23-24,35H,10-13,17-20H2,1-9H3/t23-,24-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate?
tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate has a molecular weight of 607.75 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate is sourced from PubChem (CID 90273172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).