propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate

C20H31N3O6 — CID 170945592

IUPACpropan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
SMILESCC(C)OC(=O)c1ccc(NCCCCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H31N3O6/c1-14(2)28-18(24)15-9-10-16(17(13-15)23(26)27)21-11-7-6-8-12-22-19(25)29-20(3,4)5/h9-10,13-14,21H,6-8,11-12H2,1-5H3,(H,22,25)
InChIKeyYMZALUBSPRXLQI-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.27
Rot. Bonds10

About propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate

propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate (PubChem CID 170945592) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
PubChem CID170945592
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Namepropan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
SMILESCC(C)OC(=O)c1ccc(NCCCCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H31N3O6/c1-14(2)28-18(24)15-9-10-16(17(13-15)23(26)27)21-11-7-6-8-12-22-19(25)29-20(3,4)5/h9-10,13-14,21H,6-8,11-12H2,1-5H3,(H,22,25)
InChIKeyYMZALUBSPRXLQI-UHFFFAOYSA-N
XLogP4.27
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate 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

methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
CID 68789966
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate?
The IUPAC name of propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate (CID 170945592) is propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate.
What is the SMILES notation for propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate?
The canonical SMILES for propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate is CC(C)OC(=O)c1ccc(NCCCCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate?
The InChIKey is YMZALUBSPRXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-14(2)28-18(24)15-9-10-16(17(13-15)23(26)27)21-11-7-6-8-12-22-19(25)29-20(3,4)5/h9-10,13-14,21H,6-8,11-12H2,1-5H3,(H,22,25).
What are the key properties of propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate?
propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate has a molecular weight of 409.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate is sourced from PubChem (CID 170945592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).