(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione

C40H50N4O4 — CID 146048094

IUPAC(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCN([C@H](C)c3ccccc3)C(=O)c3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C40H50N4O4/c1-27(2)32-16-11-13-30(21-32)25-41-26-37(45)36-20-28(3)12-7-6-10-18-44(29(4)31-14-8-5-9-15-31)40(47)35-23-33(38(46)43-36)22-34(24-35)39-42-17-19-48-39/h5,8-9,11,13-17,19,21-24,27-29,36-37,41,45H,6-7,10,12,18,20,25-26H2,1-4H3,(H,43,46)/t28-,29-,36+,37-/m1/s1
InChIKeyWTVYZBOJEASHJM-PMKGPLEQSA-N
MW650.86 g/mol
LogP7.52
Rot. Bonds9

About (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione

(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione (PubChem CID 146048094) has the molecular formula C40H50N4O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione.

Molecular Properties

Compound Name(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
PubChem CID146048094
Molecular FormulaC40H50N4O4
Molecular Weight650.86 g/mol
Exact Mass650.38
IUPAC Name(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCN([C@H](C)c3ccccc3)C(=O)c3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C40H50N4O4/c1-27(2)32-16-11-13-30(21-32)25-41-26-37(45)36-20-28(3)12-7-6-10-18-44(29(4)31-14-8-5-9-15-31)40(47)35-23-33(38(46)43-36)22-34(24-35)39-42-17-19-48-39/h5,8-9,11,13-17,19,21-24,27-29,36-37,41,45H,6-7,10,12,18,20,25-26H2,1-4H3,(H,43,46)/t28-,29-,36+,37-/m1/s1
InChIKeyWTVYZBOJEASHJM-PMKGPLEQSA-N
XLogP7.52
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The IUPAC name of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione (CID 146048094) is (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione.
What is the SMILES notation for (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The canonical SMILES for (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCN([C@H](C)c3ccccc3)C(=O)c3cc(cc(-c4ncco4)c3)C(=O)N2)c1.
What is the InChIKey of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The InChIKey is WTVYZBOJEASHJM-PMKGPLEQSA-N. The full InChI is InChI=1S/C40H50N4O4/c1-27(2)32-16-11-13-30(21-32)25-41-26-37(45)36-20-28(3)12-7-6-10-18-44(29(4)31-14-8-5-9-15-31)40(47)35-23-33(38(46)43-36)22-34(24-35)39-42-17-19-48-39/h5,8-9,11,13-17,19,21-24,27-29,36-37,41,45H,6-7,10,12,18,20,25-26H2,1-4H3,(H,43,46)/t28-,29-,36+,37-/m1/s1.
What are the key properties of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione has a molecular weight of 650.86 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione is sourced from PubChem (CID 146048094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).