methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate

C37H34N2O7 — CID 53254224

IUPACmethyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC)C3=O
InChIInChI=1S/C37H34N2O7/c1-4-22(5-2)20-38-33(40)26-15-17-28-32-29(18-16-27(31(26)32)34(38)41)36(43)39(35(28)42)30(37(44)45-3)19-23-11-13-25(14-12-23)46-21-24-9-7-6-8-10-24/h6-18,22,30H,4-5,19-21H2,1-3H3/t30-/m0/s1
InChIKeyQMXWHXDQWRYZSI-PMERELPUSA-N
MW618.69 g/mol
LogP5.83
Rot. Bonds11

About methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 53254224) has the molecular formula C37H34N2O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID53254224
Molecular FormulaC37H34N2O7
Molecular Weight618.69 g/mol
Exact Mass618.24
IUPAC Namemethyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC)C3=O
InChIInChI=1S/C37H34N2O7/c1-4-22(5-2)20-38-33(40)26-15-17-28-32-29(18-16-27(31(26)32)34(38)41)36(43)39(35(28)42)30(37(44)45-3)19-23-11-13-25(14-12-23)46-21-24-9-7-6-8-10-24/h6-18,22,30H,4-5,19-21H2,1-3H3/t30-/m0/s1
InChIKeyQMXWHXDQWRYZSI-PMERELPUSA-N
XLogP5.83
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-[(2S)-2-methoxy-3-(4-phenylmethoxyphenyl)propyl]isoindole-1,3-dione
CID 165404978
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid
CID 53255298
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate (CID 53254224) is methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate is CCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC)C3=O.
What is the InChIKey of methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is QMXWHXDQWRYZSI-PMERELPUSA-N. The full InChI is InChI=1S/C37H34N2O7/c1-4-22(5-2)20-38-33(40)26-15-17-28-32-29(18-16-27(31(26)32)34(38)41)36(43)39(35(28)42)30(37(44)45-3)19-23-11-13-25(14-12-23)46-21-24-9-7-6-8-10-24/h6-18,22,30H,4-5,19-21H2,1-3H3/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 618.69 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 53254224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).