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)

C40H38N2O10 — CID 139090030

IUPACmethyl (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)
SMILESCC(C)=O.CC(C)=O.COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@@H](Cc1ccccc1)C(=O)OC)C3=O
InChIInChI=1S/C34H26N2O8.2C3H6O/c1-43-33(41)25(17-19-9-5-3-6-10-19)35-29(37)21-13-15-23-28-24(16-14-22(27(21)28)30(35)38)32(40)36(31(23)39)26(34(42)44-2)18-20-11-7-4-8-12-20;2*1-3(2)4/h3-16,25-26H,17-18H2,1-2H3;2*1-2H3/t25-,26-;;/m0../s1
InChIKeyAHYNXCPGTUPQBN-HWTGJJCHSA-N
MW706.75 g/mol
LogP4.79
Rot. Bonds8

About 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)

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) (PubChem CID 139090030) has the molecular formula C40H38N2O10 and a molecular weight of 706.75 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namemethyl (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)
PubChem CID139090030
Molecular FormulaC40H38N2O10
Molecular Weight706.75 g/mol
Exact Mass706.25
IUPAC Namemethyl (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)
SMILESCC(C)=O.CC(C)=O.COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@@H](Cc1ccccc1)C(=O)OC)C3=O
InChIInChI=1S/C34H26N2O8.2C3H6O/c1-43-33(41)25(17-19-9-5-3-6-10-19)35-29(37)21-13-15-23-28-24(16-14-22(27(21)28)30(35)38)32(40)36(31(23)39)26(34(42)44-2)18-20-11-7-4-8-12-20;2*1-3(2)4/h3-16,25-26H,17-18H2,1-2H3;2*1-2H3/t25-,26-;;/m0../s1
InChIKeyAHYNXCPGTUPQBN-HWTGJJCHSA-N
XLogP4.79
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.75
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)=O.CC(C)=O.COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([C@@H](Cc1ccccc1)C(=O)OC)C3=O.
What is the InChIKey of 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)?
The InChIKey is AHYNXCPGTUPQBN-HWTGJJCHSA-N. The full InChI is InChI=1S/C34H26N2O8.2C3H6O/c1-43-33(41)25(17-19-9-5-3-6-10-19)35-29(37)21-13-15-23-28-24(16-14-22(27(21)28)30(35)38)32(40)36(31(23)39)26(34(42)44-2)18-20-11-7-4-8-12-20;2*1-3(2)4/h3-16,25-26H,17-18H2,1-2H3;2*1-2H3/t25-,26-;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 706.75 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).