(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C34H48N4O7 — CID 133074791

IUPAC(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCOc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1
InChIInChI=1S/C34H48N4O7/c1-21(2)16-24-20-45-28-11-9-8-10-25(28)32(40)37-26(19-31(39)36-27(17-22(3)4)34(42)38(24)6)33(41)35-14-15-44-29-13-12-23(5)18-30(29)43-7/h8-13,18,21-22,24,26-27H,14-17,19-20H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,26+,27-/m1/s1
InChIKeyVZTVSRUEQIOWLH-FXVJXKIMSA-N
MW624.78 g/mol
LogP3.48
Rot. Bonds10

About (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074791) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133074791
Molecular FormulaC34H48N4O7
Molecular Weight624.78 g/mol
Exact Mass624.35
IUPAC Name(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCOc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1
InChIInChI=1S/C34H48N4O7/c1-21(2)16-24-20-45-28-11-9-8-10-25(28)32(40)37-26(19-31(39)36-27(17-22(3)4)34(42)38(24)6)33(41)35-14-15-44-29-13-12-23(5)18-30(29)43-7/h8-13,18,21-22,24,26-27H,14-17,19-20H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,26+,27-/m1/s1
InChIKeyVZTVSRUEQIOWLH-FXVJXKIMSA-N
XLogP3.48
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.78
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074791) is (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is COc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1.
What is the InChIKey of (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is VZTVSRUEQIOWLH-FXVJXKIMSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-21(2)16-24-20-45-28-11-9-8-10-25(28)32(40)37-26(19-31(39)36-27(17-22(3)4)34(42)38(24)6)33(41)35-14-15-44-29-13-12-23(5)18-30(29)43-7/h8-13,18,21-22,24,26-27H,14-17,19-20H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,26+,27-/m1/s1.
What are the key properties of (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 624.78 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).