methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C59H66N8O6 — CID 162510038

IUPACmethyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C59H66N8O6/c1-59(2,3)73-58(70)64-55(37-56(68)71-4)57(69)67(40-45-24-26-49(27-25-45)48-18-6-5-7-19-48)32-16-17-33-72-54-35-46(38-65(41-50-20-8-12-28-60-50)42-51-21-9-13-29-61-51)34-47(36-54)39-66(43-52-22-10-14-30-62-52)44-53-23-11-15-31-63-53/h5-15,18-31,34-36,55H,16-17,32-33,37-44H2,1-4H3,(H,64,70)
InChIKeyNINZQTMBHHEOQS-UHFFFAOYSA-N
MW983.23 g/mol
LogP9.98
Rot. Bonds25

About methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 162510038) has the molecular formula C59H66N8O6 and a molecular weight of 983.23 g/mol. Its IUPAC name is methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID162510038
Molecular FormulaC59H66N8O6
Molecular Weight983.23 g/mol
Exact Mass982.51
IUPAC Namemethyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C59H66N8O6/c1-59(2,3)73-58(70)64-55(37-56(68)71-4)57(69)67(40-45-24-26-49(27-25-45)48-18-6-5-7-19-48)32-16-17-33-72-54-35-46(38-65(41-50-20-8-12-28-60-50)42-51-21-9-13-29-61-51)34-47(36-54)39-66(43-52-22-10-14-30-62-52)44-53-23-11-15-31-63-53/h5-15,18-31,34-36,55H,16-17,32-33,37-44H2,1-4H3,(H,64,70)
InChIKeyNINZQTMBHHEOQS-UHFFFAOYSA-N
XLogP9.98
TPSA152.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 175290722
tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate
CID 102454959
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 123808006
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 162509927
methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate
CID 11593228
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
CID 59665383
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 162510038) is methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is NINZQTMBHHEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N8O6/c1-59(2,3)73-58(70)64-55(37-56(68)71-4)57(69)67(40-45-24-26-49(27-25-45)48-18-6-5-7-19-48)32-16-17-33-72-54-35-46(38-65(41-50-20-8-12-28-60-50)42-51-21-9-13-29-61-51)34-47(36-54)39-66(43-52-22-10-14-30-62-52)44-53-23-11-15-31-63-53/h5-15,18-31,34-36,55H,16-17,32-33,37-44H2,1-4H3,(H,64,70).
What are the key properties of methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 983.23 g/mol, XLogP of 9.98, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 162510038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).