methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate

C21H31N7O5 — CID 69225937

IUPACmethyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate
SMILESCOC(=O)c1cc(NC(=O)NCCCCNCC(=O)OC(C)(C)C)cc(-c2nnnn2C)c1
InChIInChI=1S/C21H31N7O5/c1-21(2,3)33-17(29)13-22-8-6-7-9-23-20(31)24-16-11-14(18-25-26-27-28(18)4)10-15(12-16)19(30)32-5/h10-12,22H,6-9,13H2,1-5H3,(H2,23,24,31)
InChIKeyGNBTYCKEMHJMKY-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.50
Rot. Bonds10

About methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate

methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate (PubChem CID 69225937) has the molecular formula C21H31N7O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate
PubChem CID69225937
Molecular FormulaC21H31N7O5
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Namemethyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate
SMILESCOC(=O)c1cc(NC(=O)NCCCCNCC(=O)OC(C)(C)C)cc(-c2nnnn2C)c1
InChIInChI=1S/C21H31N7O5/c1-21(2,3)33-17(29)13-22-8-6-7-9-23-20(31)24-16-11-14(18-25-26-27-28(18)4)10-15(12-16)19(30)32-5/h10-12,22H,6-9,13H2,1-5H3,(H2,23,24,31)
InChIKeyGNBTYCKEMHJMKY-UHFFFAOYSA-N
XLogP1.50
TPSA149.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
CID 59862646
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 69224343
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862603
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
CID 163995662
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 56973175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate?
The IUPAC name of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate (CID 69225937) is methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate?
The canonical SMILES for methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate is COC(=O)c1cc(NC(=O)NCCCCNCC(=O)OC(C)(C)C)cc(-c2nnnn2C)c1.
What is the InChIKey of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate?
The InChIKey is GNBTYCKEMHJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O5/c1-21(2,3)33-17(29)13-22-8-6-7-9-23-20(31)24-16-11-14(18-25-26-27-28(18)4)10-15(12-16)19(30)32-5/h10-12,22H,6-9,13H2,1-5H3,(H2,23,24,31).
What are the key properties of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate?
methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate has a molecular weight of 461.52 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoate is sourced from PubChem (CID 69225937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).