tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

C41H71N5O8 — CID 122382577

IUPACtert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(Cc2ccc(N)cc2)CN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H71N5O8/c1-38(2,3)51-34(47)27-43-18-13-19-44(28-35(48)52-39(4,5)6)21-23-46(30-37(50)54-41(10,11)12)26-32(24-31-14-16-33(42)17-15-31)25-45(22-20-43)29-36(49)53-40(7,8)9/h14-17,32H,13,18-30,42H2,1-12H3
InChIKeyFQOAACUUBPYKDS-UHFFFAOYSA-N
MW762.05 g/mol
LogP4.41
Rot. Bonds10

About tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (PubChem CID 122382577) has the molecular formula C41H71N5O8 and a molecular weight of 762.05 g/mol. Its IUPAC name is tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
PubChem CID122382577
Molecular FormulaC41H71N5O8
Molecular Weight762.05 g/mol
Exact Mass761.53
IUPAC Nametert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(Cc2ccc(N)cc2)CN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H71N5O8/c1-38(2,3)51-34(47)27-43-18-13-19-44(28-35(48)52-39(4,5)6)21-23-46(30-37(50)54-41(10,11)12)26-32(24-31-14-16-33(42)17-15-31)25-45(22-20-43)29-36(49)53-40(7,8)9/h14-17,32H,13,18-30,42H2,1-12H3
InChIKeyFQOAACUUBPYKDS-UHFFFAOYSA-N
XLogP4.41
TPSA144.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.05
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 59622792
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
CID 162773312
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 2-[(6R)-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171065523
tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
CID 118429370
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
CID 118429293
tert-butyl 2-(3-hydroxypiperidin-1-yl)acetate
CID 60689789
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (CID 122382577) is tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(Cc2ccc(N)cc2)CN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The InChIKey is FQOAACUUBPYKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N5O8/c1-38(2,3)51-34(47)27-43-18-13-19-44(28-35(48)52-39(4,5)6)21-23-46(30-37(50)54-41(10,11)12)26-32(24-31-14-16-33(42)17-15-31)25-45(22-20-43)29-36(49)53-40(7,8)9/h14-17,32H,13,18-30,42H2,1-12H3.
What are the key properties of tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate has a molecular weight of 762.05 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is sourced from PubChem (CID 122382577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).