dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate

C36H60N4O9 — CID 155600332

IUPACdimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
SMILESCCOc1ccc(CN2CCN(CC(=O)OC(C)(C)C)CCN([C@@H](CCC(=O)OC)C(=O)OC)CCN(CC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C36H60N4O9/c1-10-47-29-13-11-28(12-14-29)25-37-17-19-38(26-32(42)48-35(2,3)4)21-23-40(30(34(44)46-9)15-16-31(41)45-8)24-22-39(20-18-37)27-33(43)49-36(5,6)7/h11-14,30H,10,15-27H2,1-9H3/t30-/m0/s1
InChIKeyNVNLVDDKZMRCMM-PMERELPUSA-N
MW692.90 g/mol
LogP2.99
Rot. Bonds13

About dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate

dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate (PubChem CID 155600332) has the molecular formula C36H60N4O9 and a molecular weight of 692.90 g/mol. Its IUPAC name is dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
PubChem CID155600332
Molecular FormulaC36H60N4O9
Molecular Weight692.90 g/mol
Exact Mass692.44
IUPAC Namedimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
SMILESCCOc1ccc(CN2CCN(CC(=O)OC(C)(C)C)CCN([C@@H](CCC(=O)OC)C(=O)OC)CCN(CC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C36H60N4O9/c1-10-47-29-13-11-28(12-14-29)25-37-17-19-38(26-32(42)48-35(2,3)4)21-23-40(30(34(44)46-9)15-16-31(41)45-8)24-22-39(20-18-37)27-33(43)49-36(5,6)7/h11-14,30H,10,15-27H2,1-9H3/t30-/m0/s1
InChIKeyNVNLVDDKZMRCMM-PMERELPUSA-N
XLogP2.99
TPSA127.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate with MolForge

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Related Compounds

(2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 174172246
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
(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58766314
dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
CID 71196259
3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 30750718
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 121300665
1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
CID 162500907
3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 174275582
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate (CID 155600332) is dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate is CCOc1ccc(CN2CCN(CC(=O)OC(C)(C)C)CCN([C@@H](CCC(=O)OC)C(=O)OC)CCN(CC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
The InChIKey is NVNLVDDKZMRCMM-PMERELPUSA-N. The full InChI is InChI=1S/C36H60N4O9/c1-10-47-29-13-11-28(12-14-29)25-37-17-19-38(26-32(42)48-35(2,3)4)21-23-40(30(34(44)46-9)15-16-31(41)45-8)24-22-39(20-18-37)27-33(43)49-36(5,6)7/h11-14,30H,10,15-27H2,1-9H3/t30-/m0/s1.
What are the key properties of dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate has a molecular weight of 692.90 g/mol, XLogP of 2.99, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate is sourced from PubChem (CID 155600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).