5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate

C33H48N4O6 — CID 159262407

IUPAC5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CCNCCN(C(CCC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C33H48N4O6/c1-32(2,3)42-30(39)27-14-10-13-26(35-27)23-36-19-17-34-18-20-37(22-21-36)28(31(40)43-33(4,5)6)15-16-29(38)41-24-25-11-8-7-9-12-25/h7-14,28,34H,15-24H2,1-6H3
InChIKeyKWRHCYAZVORTOM-UHFFFAOYSA-N
MW596.77 g/mol
LogP3.98
Rot. Bonds10

About 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate

5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate (PubChem CID 159262407) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
PubChem CID159262407
Molecular FormulaC33H48N4O6
Molecular Weight596.77 g/mol
Exact Mass596.36
IUPAC Name5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CCNCCN(C(CCC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C33H48N4O6/c1-32(2,3)42-30(39)27-14-10-13-26(35-27)23-36-19-17-34-18-20-37(22-21-36)28(31(40)43-33(4,5)6)15-16-29(38)41-24-25-11-8-7-9-12-25/h7-14,28,34H,15-24H2,1-6H3
InChIKeyKWRHCYAZVORTOM-UHFFFAOYSA-N
XLogP3.98
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
CID 162500907
5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
CID 69189477
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 166721505
benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate
CID 89054377
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
CID 134350039
benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate
CID 129042234
copper;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylate;perchlorate
CID 139137423
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate (CID 159262407) is 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate is CC(C)(C)OC(=O)c1cccc(CN2CCNCCN(C(CCC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate?
The InChIKey is KWRHCYAZVORTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-32(2,3)42-30(39)27-14-10-13-26(35-27)23-36-19-17-34-18-20-37(22-21-36)28(31(40)43-33(4,5)6)15-16-29(38)41-24-25-11-8-7-9-12-25/h7-14,28,34H,15-24H2,1-6H3.
What are the key properties of 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate?
5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate has a molecular weight of 596.77 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate is sourced from PubChem (CID 159262407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).