dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate

C78H106N10O24 — CID 165037368

IUPACdibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCc3ccccc3)[C@H]2OC(C)=O)CCN(CC(=O)OC)CC1.COC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2[C@@H](OC(C)=O)CN(C(=O)OCc3ccccc3)[C@@H]2C(=O)OCc2ccccc2)CCN(CC(=O)OC)CC1
InChIInChI=1S/2C39H53N5O12/c1-29(45)56-37-32(23-44(39(50)55-28-31-13-9-6-10-14-31)36(37)38(49)54-27-30-11-7-5-8-12-30)43-21-19-41(25-34(47)52-3)17-15-40(24-33(46)51-2)16-18-42(20-22-43)26-35(48)53-4;1-29(45)56-32-23-44(39(50)55-28-31-13-9-6-10-14-31)37(38(49)54-27-30-11-7-5-8-12-30)36(32)43-21-19-41(25-34(47)52-3)17-15-40(24-33(46)51-2)16-18-42(20-22-43)26-35(48)53-4/h2*5-14,32,36-37H,15-28H2,1-4H3/t32-,36+,37+;32-,36+,37-/m10/s1
InChIKeyNOYSFQXIXAWYMB-CVVQFCBZSA-N
MW1567.75 g/mol
LogP1.58
Rot. Bonds26

About dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate

dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 165037368) has the molecular formula C78H106N10O24 and a molecular weight of 1567.75 g/mol. Its IUPAC name is dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID165037368
Molecular FormulaC78H106N10O24
Molecular Weight1567.75 g/mol
Exact Mass1566.74
IUPAC Namedibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCc3ccccc3)[C@H]2OC(C)=O)CCN(CC(=O)OC)CC1.COC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2[C@@H](OC(C)=O)CN(C(=O)OCc3ccccc3)[C@@H]2C(=O)OCc2ccccc2)CCN(CC(=O)OC)CC1
InChIInChI=1S/2C39H53N5O12/c1-29(45)56-37-32(23-44(39(50)55-28-31-13-9-6-10-14-31)36(37)38(49)54-27-30-11-7-5-8-12-30)43-21-19-41(25-34(47)52-3)17-15-40(24-33(46)51-2)16-18-42(20-22-43)26-35(48)53-4;1-29(45)56-32-23-44(39(50)55-28-31-13-9-6-10-14-31)37(38(49)54-27-30-11-7-5-8-12-30)36(32)43-21-19-41(25-34(47)52-3)17-15-40(24-33(46)51-2)16-18-42(20-22-43)26-35(48)53-4/h2*5-14,32,36-37H,15-28H2,1-4H3/t32-,36+,37+;32-,36+,37-/m10/s1
InChIKeyNOYSFQXIXAWYMB-CVVQFCBZSA-N
XLogP1.58
TPSA348.00 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001567.75
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

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3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
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benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
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dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
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benzyl 3-methoxy-2-(methylcarbamoyl)azetidine-1-carboxylate
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benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
CID 23258331
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate (CID 165037368) is dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCc3ccccc3)[C@H]2OC(C)=O)CCN(CC(=O)OC)CC1.COC(=O)CN1CCN(CC(=O)OC)CCN([C@@H]2[C@@H](OC(C)=O)CN(C(=O)OCc3ccccc3)[C@@H]2C(=O)OCc2ccccc2)CCN(CC(=O)OC)CC1.
What is the InChIKey of dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is NOYSFQXIXAWYMB-CVVQFCBZSA-N. The full InChI is InChI=1S/2C39H53N5O12/c1-29(45)56-37-32(23-44(39(50)55-28-31-13-9-6-10-14-31)36(37)38(49)54-27-30-11-7-5-8-12-30)43-21-19-41(25-34(47)52-3)17-15-40(24-33(46)51-2)16-18-42(20-22-43)26-35(48)53-4;1-29(45)56-32-23-44(39(50)55-28-31-13-9-6-10-14-31)37(38(49)54-27-30-11-7-5-8-12-30)36(32)43-21-19-41(25-34(47)52-3)17-15-40(24-33(46)51-2)16-18-42(20-22-43)26-35(48)53-4/h2*5-14,32,36-37H,15-28H2,1-4H3/t32-,36+,37+;32-,36+,37-/m10/s1.
What are the key properties of dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate?
dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 1567.75 g/mol, XLogP of 1.58, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3S,4R)-3-acetyloxy-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate;dibenzyl (2S,3S,4S)-4-acetyloxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 165037368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).