(5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone

C26H35N3O7 — CID 11272012

IUPAC(5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone
SMILESCOc1cccc([C@H](C)N2C(=O)[C@@H]3CCCN3C(=O)OC/C=C/COC(=O)CNC(=O)[C@@H]2C(C)C)c1
InChIInChI=1S/C26H35N3O7/c1-17(2)23-24(31)27-16-22(30)35-13-5-6-14-36-26(33)28-12-8-11-21(28)25(32)29(23)18(3)19-9-7-10-20(15-19)34-4/h5-7,9-10,15,17-18,21,23H,8,11-14,16H2,1-4H3,(H,27,31)/b6-5+/t18-,21-,23-/m0/s1
InChIKeyXLPWOVVLBWSLRF-AGDMFGCGSA-N
MW501.58 g/mol
LogP2.44
Rot. Bonds4

About (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone

(5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone (PubChem CID 11272012) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone.

Molecular Properties

Compound Name(5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone
PubChem CID11272012
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Name(5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone
SMILESCOc1cccc([C@H](C)N2C(=O)[C@@H]3CCCN3C(=O)OC/C=C/COC(=O)CNC(=O)[C@@H]2C(C)C)c1
InChIInChI=1S/C26H35N3O7/c1-17(2)23-24(31)27-16-22(30)35-13-5-6-14-36-26(33)28-12-8-11-21(28)25(32)29(23)18(3)19-9-7-10-20(15-19)34-4/h5-7,9-10,15,17-18,21,23H,8,11-14,16H2,1-4H3,(H,27,31)/b6-5+/t18-,21-,23-/m0/s1
InChIKeyXLPWOVVLBWSLRF-AGDMFGCGSA-N
XLogP2.44
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone?
The IUPAC name of (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone (CID 11272012) is (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone.
What is the SMILES notation for (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone?
The canonical SMILES for (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone is COc1cccc([C@H](C)N2C(=O)[C@@H]3CCCN3C(=O)OC/C=C/COC(=O)CNC(=O)[C@@H]2C(C)C)c1.
What is the InChIKey of (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone?
The InChIKey is XLPWOVVLBWSLRF-AGDMFGCGSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-17(2)23-24(31)27-16-22(30)35-13-5-6-14-36-26(33)28-12-8-11-21(28)25(32)29(23)18(3)19-9-7-10-20(15-19)34-4/h5-7,9-10,15,17-18,21,23H,8,11-14,16H2,1-4H3,(H,27,31)/b6-5+/t18-,21-,23-/m0/s1.
What are the key properties of (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone?
(5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone has a molecular weight of 501.58 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,13S,16S)-14-[(1S)-1-(3-methoxyphenyl)ethyl]-13-propan-2-yl-3,8-dioxa-1,11,14-triazabicyclo[14.3.0]nonadec-5-ene-2,9,12,15-tetrone is sourced from PubChem (CID 11272012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).