methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate

C43H44N2O7 — CID 99648353

IUPACmethyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)Cc1ccccc1)NC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C43H44N2O7/c1-49-43(48)37(24-14-15-25-44-40(46)26-32-16-6-2-7-17-32)45-42(47)36-27-38(50-29-33-18-8-3-9-19-33)41(52-31-35-22-12-5-13-23-35)39(28-36)51-30-34-20-10-4-11-21-34/h2-13,16-23,27-28,37H,14-15,24-26,29-31H2,1H3,(H,44,46)(H,45,47)/t37-/m1/s1
InChIKeyKEEGCMXPFBWJKO-DIPNUNPCSA-N
MW700.83 g/mol
LogP7.22
Rot. Bonds19

About methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate

methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate (PubChem CID 99648353) has the molecular formula C43H44N2O7 and a molecular weight of 700.83 g/mol. Its IUPAC name is methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate
PubChem CID99648353
Molecular FormulaC43H44N2O7
Molecular Weight700.83 g/mol
Exact Mass700.31
IUPAC Namemethyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)Cc1ccccc1)NC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C43H44N2O7/c1-49-43(48)37(24-14-15-25-44-40(46)26-32-16-6-2-7-17-32)45-42(47)36-27-38(50-29-33-18-8-3-9-19-33)41(52-31-35-22-12-5-13-23-35)39(28-36)51-30-34-20-10-4-11-21-34/h2-13,16-23,27-28,37H,14-15,24-26,29-31H2,1H3,(H,44,46)(H,45,47)/t37-/m1/s1
InChIKeyKEEGCMXPFBWJKO-DIPNUNPCSA-N
XLogP7.22
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]pentanoate
CID 142728752
ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate
CID 99695137
N-(12-aminododecyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 25210199
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
N-[3-(dimethylamino)propyl]-3,4,5-tris(phenylmethoxy)benzamide
CID 3289624
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide
CID 141273853
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
N-[(5S)-5,6-diaminohexyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 69001910

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate?
The IUPAC name of methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate (CID 99648353) is methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate.
What is the SMILES notation for methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate?
The canonical SMILES for methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)Cc1ccccc1)NC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate?
The InChIKey is KEEGCMXPFBWJKO-DIPNUNPCSA-N. The full InChI is InChI=1S/C43H44N2O7/c1-49-43(48)37(24-14-15-25-44-40(46)26-32-16-6-2-7-17-32)45-42(47)36-27-38(50-29-33-18-8-3-9-19-33)41(52-31-35-22-12-5-13-23-35)39(28-36)51-30-34-20-10-4-11-21-34/h2-13,16-23,27-28,37H,14-15,24-26,29-31H2,1H3,(H,44,46)(H,45,47)/t37-/m1/s1.
What are the key properties of methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate?
methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate has a molecular weight of 700.83 g/mol, XLogP of 7.22, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate is sourced from PubChem (CID 99648353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).