methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate

C76H90N4O12 — CID 165125432

IUPACmethyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
SMILESCCCCOc1ccc(/C=C/CC[C@@H](C(=O)OC)N2CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C76H90N4O12/c1-3-4-51-89-68-41-39-61(40-42-68)25-23-24-38-69(73(81)85-2)77-43-45-78(70(58-86-52-62-26-11-5-12-27-62)74(82)90-55-65-32-17-8-18-33-65)47-49-80(72(60-88-54-64-30-15-7-16-31-64)76(84)92-57-67-36-21-10-22-37-67)50-48-79(46-44-77)71(59-87-53-63-28-13-6-14-29-63)75(83)91-56-66-34-19-9-20-35-66/h5-23,25-37,39-42,69-72H,3-4,24,38,43-60H2,1-2H3/b25-23+/t69-,70-,71-,72-/m0/s1
InChIKeyYQMUPEXEDWHDKL-JJYNLHSASA-N
MW1251.57 g/mol
LogP11.41
Rot. Bonds34

About methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate

methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate (PubChem CID 165125432) has the molecular formula C76H90N4O12 and a molecular weight of 1251.57 g/mol. Its IUPAC name is methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
PubChem CID165125432
Molecular FormulaC76H90N4O12
Molecular Weight1251.57 g/mol
Exact Mass1250.66
IUPAC Namemethyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
SMILESCCCCOc1ccc(/C=C/CC[C@@H](C(=O)OC)N2CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C76H90N4O12/c1-3-4-51-89-68-41-39-61(40-42-68)25-23-24-38-69(73(81)85-2)77-43-45-78(70(58-86-52-62-26-11-5-12-27-62)74(82)90-55-65-32-17-8-18-33-65)47-49-80(72(60-88-54-64-30-15-7-16-31-64)76(84)92-57-67-36-21-10-22-37-67)50-48-79(46-44-77)71(59-87-53-63-28-13-6-14-29-63)75(83)91-56-66-34-19-9-20-35-66/h5-23,25-37,39-42,69-72H,3-4,24,38,43-60H2,1-2H3/b25-23+/t69-,70-,71-,72-/m0/s1
InChIKeyYQMUPEXEDWHDKL-JJYNLHSASA-N
XLogP11.41
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.57
LogP ≤ 511.41
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 methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate with MolForge

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Related Compounds

methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
CID 174273398
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate
CID 169472791
4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 175481578
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
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methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660
methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 165125444

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
The IUPAC name of methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate (CID 165125432) is methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate.
What is the SMILES notation for methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
The canonical SMILES for methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate is CCCCOc1ccc(/C=C/CC[C@@H](C(=O)OC)N2CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CCN([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
The InChIKey is YQMUPEXEDWHDKL-JJYNLHSASA-N. The full InChI is InChI=1S/C76H90N4O12/c1-3-4-51-89-68-41-39-61(40-42-68)25-23-24-38-69(73(81)85-2)77-43-45-78(70(58-86-52-62-26-11-5-12-27-62)74(82)90-55-65-32-17-8-18-33-65)47-49-80(72(60-88-54-64-30-15-7-16-31-64)76(84)92-57-67-36-21-10-22-37-67)50-48-79(46-44-77)71(59-87-53-63-28-13-6-14-29-63)75(83)91-56-66-34-19-9-20-35-66/h5-23,25-37,39-42,69-72H,3-4,24,38,43-60H2,1-2H3/b25-23+/t69-,70-,71-,72-/m0/s1.
What are the key properties of methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate?
methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate has a molecular weight of 1251.57 g/mol, XLogP of 11.41, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-6-(4-butoxyphenyl)-2-[4,7,10-tris[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate is sourced from PubChem (CID 165125432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).