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

C34H46N4O4 — CID 166612078

IUPAC(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESCCN1CCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)NC(=O)c2cc(cc(-c3ncco3)c2)C1=O
InChIInChI=1S/C34H46N4O4/c1-5-38-14-8-6-7-10-24(4)16-30(31(39)22-35-21-25-11-9-12-26(17-25)23(2)3)37-32(40)27-18-28(33-36-13-15-42-33)20-29(19-27)34(38)41/h9,11-13,15,17-20,23-24,30-31,35,39H,5-8,10,14,16,21-22H2,1-4H3,(H,37,40)/t24-,30+,31-/m1/s1
InChIKeyVEPTUKINQFMONH-XGJRVREISA-N
MW574.77 g/mol
LogP5.78
Rot. Bonds8

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

(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione (PubChem CID 166612078) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione.

Molecular Properties

Compound Name(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
PubChem CID166612078
Molecular FormulaC34H46N4O4
Molecular Weight574.77 g/mol
Exact Mass574.35
IUPAC Name(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESCCN1CCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)NC(=O)c2cc(cc(-c3ncco3)c2)C1=O
InChIInChI=1S/C34H46N4O4/c1-5-38-14-8-6-7-10-24(4)16-30(31(39)22-35-21-25-11-9-12-26(17-25)23(2)3)37-32(40)27-18-28(33-36-13-15-42-33)20-29(19-27)34(38)41/h9,11-13,15,17-20,23-24,30-31,35,39H,5-8,10,14,16,21-22H2,1-4H3,(H,37,40)/t24-,30+,31-/m1/s1
InChIKeyVEPTUKINQFMONH-XGJRVREISA-N
XLogP5.78
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-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)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The IUPAC name of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione (CID 166612078) is (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione.
What is the SMILES notation for (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The canonical SMILES for (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione is CCN1CCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)NC(=O)c2cc(cc(-c3ncco3)c2)C1=O.
What is the InChIKey of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The InChIKey is VEPTUKINQFMONH-XGJRVREISA-N. The full InChI is InChI=1S/C34H46N4O4/c1-5-38-14-8-6-7-10-24(4)16-30(31(39)22-35-21-25-11-9-12-26(17-25)23(2)3)37-32(40)27-18-28(33-36-13-15-42-33)20-29(19-27)34(38)41/h9,11-13,15,17-20,23-24,30-31,35,39H,5-8,10,14,16,21-22H2,1-4H3,(H,37,40)/t24-,30+,31-/m1/s1.
What are the key properties of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione has a molecular weight of 574.77 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione is sourced from PubChem (CID 166612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).