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

C46H80N4O12 — CID 171065523

IUPACtert-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
SMILESCOCCOCCOCCOc1ccc(C[C@@H]2CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C46H80N4O12/c1-43(2,3)59-39(51)32-47-18-19-48(33-40(52)60-44(4,5)6)22-23-50(35-42(54)62-46(10,11)12)37(31-49(21-20-47)34-41(53)61-45(7,8)9)30-36-14-16-38(17-15-36)58-29-28-57-27-26-56-25-24-55-13/h14-17,37H,18-35H2,1-13H3/t37-/m1/s1
InChIKeyUSMQNZIJWKVTON-DIPNUNPCSA-N
MW881.16 g/mol
LogP4.24
Rot. Bonds20

About 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

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 (PubChem CID 171065523) has the molecular formula C46H80N4O12 and a molecular weight of 881.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171065523
Molecular FormulaC46H80N4O12
Molecular Weight881.16 g/mol
Exact Mass880.58
IUPAC Nametert-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
SMILESCOCCOCCOCCOc1ccc(C[C@@H]2CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C46H80N4O12/c1-43(2,3)59-39(51)32-47-18-19-48(33-40(52)60-44(4,5)6)22-23-50(35-42(54)62-46(10,11)12)37(31-49(21-20-47)34-41(53)61-45(7,8)9)30-36-14-16-38(17-15-36)58-29-28-57-27-26-56-25-24-55-13/h14-17,37H,18-35H2,1-13H3/t37-/m1/s1
InChIKeyUSMQNZIJWKVTON-DIPNUNPCSA-N
XLogP4.24
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.16
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 174211571
2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171065528
2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174271052
tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 170966208
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
tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 174213289
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166501528
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 174209139
2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 158494578
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
(2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate
CID 170966420
methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 154447183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCOCCOc1ccc(C[C@@H]2CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN2CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is USMQNZIJWKVTON-DIPNUNPCSA-N. The full InChI is InChI=1S/C46H80N4O12/c1-43(2,3)59-39(51)32-47-18-19-48(33-40(52)60-44(4,5)6)22-23-50(35-42(54)62-46(10,11)12)37(31-49(21-20-47)34-41(53)61-45(7,8)9)30-36-14-16-38(17-15-36)58-29-28-57-27-26-56-25-24-55-13/h14-17,37H,18-35H2,1-13H3/t37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 881.16 g/mol, XLogP of 4.24, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171065523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).